Rovibrational spectrum and structure of the NO(X2Π)–CO2 open-shell complex
作者：
Liu, Zhuang;Li, Xiang;Ge, Murong;Duan, Chuanxi
* （ 期刊：
Journal of Molecular Spectroscopy ,2021年375:111393 ISSN：0022-2852
作者机构：
[Duan, Chuanxi; Ge, Murong; Liu, Zhuang; Li, Xiang] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Absorption spectroscopy;Blue shift;Global optimization;Ground state;Effective Hamiltonian;Electronic orbital angular momentum;Excited vibrational state;Geometry optimization;Ground electronic state;Intermolecular distance;Rotational constants;Rovibrational spectrum;Carbon dioxide
摘要：
The rovibrational spectrum of the NO(X2Π)–CO2 open-shell complex has been measured in the fundamental band region of NO using an infrared laser absorption spectrometer. Geometry optimizations at restricted configurations with a Cs symmetry at the RCCSD(T)/aug-cc-pvtz level of theory predict that this complex has a T-shaped structure at the global minimum on the ground electronic state (2A″), with the N atom of NO pointing to the C atom of CO2. The observed spectrum is analyzed with an effective Hamiltonian for a planar T-shaped open-shell complex. Half of the possible rotational levels are missing due to spin statistics of the two identical 16O nuclei (I = 0) in the CO2 subunit of the complex. The band-origin of the complex is located at 1880.4518(67) cm−1, which is blue-shifted from that of the NO monomer by about 4.48 cm−1. The rotational constants and the quenching parameter of the electronic orbital angular momentum of NO in both ground and excited vibrational states have been determined accurately. The intermolecular distance between centers of mass of CO2 and NO in the ground state is determined to be R = 3.703 Å. © 2020 Elsevier Inc.
语种：
英文
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Rovibrational spectra of nonpolar (N2O)2 and Ar–N2O complexes in the 2v2 overtone region of N2O
作者：
Li, Xiang;Liu, Zhuang;Duan, Chuanxi
（ 期刊：
Journal of Molecular Spectroscopy ,2021年377:111424 ISSN：0022-2852
通讯作者：
Chuanxi Duan
作者机构：
[Duan, Chuanxi; Liu, Zhuang; Li, Xiang] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Chuanxi Duan] C;College of Physical Science and Technology, Central China Normal University, Wuhan 430079, China
关键词：
Blue shift;Quantum cascade lasers;Quantum chemistry;Red Shift;Supersonic aerodynamics;Van der Waals forces;Combination bands;Direct absorption;Infrared intensity;Molecular constants;Quantum chemical calculations;Rovibrational spectrum;Supersonic jet expansion;Van der Waals complex;Argon lasers
摘要：
Rovibrational spectra of Ar–N2O and nonpolar (N2O)2 van der Waals complexes have been recorded from 1157.2 to 1176.7 cm−1 in 2v2 overtone band region of N2O monomer using an external-cavity quantum cascade laser to probe the direct absorption in a slit supersonic jet expansion. One a/b hybrid vibrational band was identified for nonpolar (N2O)2, and one b-type vibrational band for Ar–N2O, respectively. Quantum chemical calculations of vibrational frequencies and infrared intensities of these two complexes were performed at the MP2/aug-cc-pvtz level of theory. The first vibrational band is assigned tentatively as a combination band of the intramolecular symmetric and anti-symmetric in-plane bending modes of nonpolar (N2O)2. The second vibrational band is assigned as an overtone band of the bending mode of Ar–N2O. Precise molecular constants have been derived for these two complexes. The band-origin is located at υ0 = 1168.177584(76) cm−1 for Ar–N2O and υ0 = 1165.218580(54) cm−1 for nonpolar (N2O)2, which shows a blue-shift by 0.0451 cm−1 for Ar-N2O and a red-shift by 2.9139 cm−1 for nonpolar (N2O)2 compared with that of the N2O (0200)-(0000) band, respectively. © 2021 Elsevier Inc.
语种：
英文
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Structural characterization of the NO(X2 Π)-N2O complex with mid-infrared laser absorption spectroscopy and quantum chemical calculations
作者：
Liu, Zhuang;Li, Xiang;Ge, Murong;Zheng, Rui;Duan, Chuanxi
* （ 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2020年152(15):154303 ISSN：0021-9606
作者机构：
[Duan, Chuanxi; Ge, Murong; Liu, Zhuang; Li, Xiang] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.;[Zheng, Rui] North China Univ Water Resources & Elect Power, Sch Phys & Elect, Zhengzhou 450011, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Ground state;Negative ions;Optical parametric oscillators;Quantum cascade lasers;Quantum chemistry;Supersonic aerodynamics;Electronic orbital angular momentum;Geometry optimization;Midinfrared lasers;Planar configurations;Quantum chemical calculations;Rovibrational spectrum;Structural characterization;Supersonic expansions;Absorption spectroscopy
摘要：
Both positive and negative ions of N3O2 have been observed in various experiments. The neutral N3O2 was predicted to exist either as a weakly bound NO·N2O complex or a covalent molecule. The rovibrational spectrum of the NO(X2Π)-N2O complex has been measured for the first time in the 5.3 μm region using distributed quantum cascade lasers to probe the direct absorption in a slit-jet supersonic expansion. The observed spectrum is analyzed with a semi-rigid asymmetric rotor Hamiltonian for a planar open-shell complex, giving a bent geometry with an a-axis-NO angle of about 21.9°. The vibrationally averaged 2A′-2A″ energy separation is determined to be ϵ = 144.56(95) cm-1 for the ground state, indicating that the electronic orbital angular momentum is partially quenched upon complexation. Geometry optimizations of the complex restricted to a planar configuration at the RCCSD(T)/aug-cc-pVTZ level of theory show that the 2A″ state is more stable than the 2A′ state by about 110 cm-1 and the N atom of NO points to the central N atom of N2O at the minimum of the 2A″ state. © 2020 Author(s).
语种：
英文
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Mid-infrared laser absorption spectroscopy of the Ne-NO(X2 Π) complex
作者：
Liu, Zhuang;Luo, Wei;Duan, Chuanxi
* （ 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2019年151(9):094306 ISSN：0021-9606
作者机构：
[Duan, Chuanxi; Liu, Zhuang; Luo, Wei] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China.
关键词：
Blue shift;Infrared devices;Microwave spectroscopy;Optical parametric oscillators;Quantum cascade lasers;Supersonic aerodynamics;Direct absorption;Hyperfine structure;Internal rotations;Microwave spectrum;Mid-infrared spectra;Midinfrared lasers;Rovibrational spectrum;Supersonic expansions;Absorption spectroscopy
摘要：
The rovibrational spectrum of the Ne-NO(X2Π) open-shell complex has been measured in the 5.3 μm region using distributed feed-back quantum cascade lasers to probe the direct absorption in a slit-jet supersonic expansion. Three P-subbands (P′ ← P″: 1/2 ← 1/2, 3/2 ← 1/2, and 5/2← 3/2) were observed, where P is the projection of the angular momentum J along the inertial a-axis of the complex. The hyperfine structure due to the nuclei spin of 14N (I = 1) was partially resolved in the P′ ← P″: 1/2 ← 1/2 and 3/2 ← 1/2 subbands. The observed mid-infrared spectrum of Ne-NO (X2Π) together with the previously reported microwave spectrum was analyzed using a modified semirigid asymmetric rotor Hamiltonian for a planar open-shell complex. The band origin is located at 1876.0606(97) cm-1, which is blue-shifted from that of the NO monomer by only 0.0888 cm-1. The complex shows strong structural relaxation upon excitation of the overall rotation and the internal rotation of the NO subunit. © 2019 Author(s).
语种：
英文
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Mid-infrared quantum cascade laser spectroscopy of the Ar-NO complex: Fine and hyperfine structure
作者：
Liu, Zhuang;Luo, Wei;Duan, Chuanxi
* （ 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2019年150(6):064302 ISSN：0021-9606
作者机构：
[Duan, Chuanxi; Liu, Zhuang; Luo, Wei] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China.
关键词：
Absorption spectroscopy;Argon lasers;Atomic physics;Hamiltonians;Laser spectroscopy;Quantum cascade lasers;Supersonic aerodynamics;Direct absorption;Fine structures;Hyperfine structure;Mid-infrared quantum cascade;Quantum lasers;Rovibrational spectrum;Structure relaxation;Supersonic expansions;Rigid rotors
摘要：
The rovibrational spectrum of the Ar-NO open-shell complex has been measured in the 5.3 microm region using distributed feed-back quantum lasers to probe the direct absorption in a slit-jet supersonic expansion. Five P-subbands, namely, P(')<--P(''):1/2<--3/2,1/2<--1/2,3/2<--1/2,5/2<--3/2, and 7/2<--5/2, are observed, with J up to 15.5. The hyperfine structure due to the nuclei spin of (14)N (I = 1) can be partially resolved in the P(')<--P(''):1/2<--3/2,1/2<--1/2, and 3/2<--1/2 subbands. The fine structure of the observed spectrum is analyzed using a modified semi-rigid rotor Hamiltonian [W. M. Fawzy and J. T. Hougen, J. Mol. Spectrosc. 137, 154-165 (1989)] and an empirical Hamiltonian [Y. Kim and H. Meyer, Int. Rev. Phys. Chem. 20, 219-282 (2001)] separately. The hyperfine structure can be simulated successfully by including hyperfine terms to the semi-rigid rotor Hamiltonian. A linear J-dependence of the angle between the inertial a-axis of the complex and the intramolecular axis of the NO subunit is also introduced in order to model the strong structure relaxation effect in the P = 1/2 state.
语种：
英文
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Two-center interference effect in ionization of diatomic molecules subject to close-to-circularly-polarized femtosecond laser fields
作者：
Wei, MingZheng;Quan, Wei* ;Sun, RenPing;Xu, SongPo;Xiao, ZhiLei;...
期刊：
PHYSICAL REVIEW A ,2018年98(6):063418 ISSN：2469-9926
通讯作者：
Quan, Wei
作者机构：
[Duan, ChuanXi; Wei, MingZheng] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China.;[Zhao, Meng; Zhou, Yu; Xu, SongPo; Liu, XiaoJun; Quan, Wei; Wei, MingZheng; Sun, RenPing; Xiao, ZhiLei] Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China.;[Zhao, Meng; Zhou, Yu; Xu, SongPo; Liu, XiaoJun; Quan, Wei; Wei, MingZheng; Sun, RenPing; Xiao, ZhiLei] Chinese Acad Sci, Ctr Cold Atom Phys, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China.;[Zhou, Yu; Xu, SongPo; Sun, RenPing; Xiao, ZhiLei] Univ Chinese Acad Sci, Sch Phys, Beijing 100080, Peoples R China.;[Zhao, Meng] Wuhan Univ Sci & Technol, Hubei Prov Key Lab Syst Sci Met Proc, Wuhan 430081, Hubei, Peoples R China.
通讯机构：
[Quan, Wei] C;Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China.;Chinese Acad Sci, Ctr Cold Atom Phys, Wuhan Inst Phys & Math, Wuhan 430071, Hubei, Peoples R China.
摘要：
Experimentally and theoretically, we explore the photoelectron momentum distributions of N2 and O2 and their companion atoms Ar and Xe, which possess nearly equal electron binding energies to the corresponding molecules, subject to close-to-circularly polarized laser fields. Compared to Xe, significant deviations of the results for O2 have been observed experimentally. In the meantime, the measured photoelectron momentum distributions of N2 match those of Ar. With the theoretical analysis based on strong field approximation, the results that N2 behaves just like its companion atom Ar and O2 behaves significantly different from Xe have been attributed to the two-center interference effect of diatomic molecules, which is disparate for N2 and O2 due to the parity difference of their molecular ground-state wave functions.
语种：
英文
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High resolution jet-cooled infrared absorption spectra of (HCOOH)2, (HCOOD)2, and HCOOH-HCOOD complexes in 7.2 μ m region
作者：
Zhang, Yuluan;Li, Wenguang;Luo, Wei;Zhu, Yu;Duan, Chuanxi
* （ 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2017年146(24):244306 ISSN：0021-9606
作者机构：
[Duan, Chuanxi; Li, Wenguang; Luo, Wei; Zhang, Yuluan] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.;[Zhu, Yu] Zhoukou Normal Univ, Coll Phys & Telecommun Engn, Zhoukou 466001, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Bending moments;Fourier transform infrared spectroscopy;Ground state;Light absorption;Pipeline bends;Quantum cascade lasers;Supersonic aerodynamics;Distributed feedback;Experimental conditions;Local perturbation;Supersonic jet expansion;Tunneling coupling;Tunneling splittings;Vibrational energies;Vibrational excitation;Formic acid
摘要：
The rotationally resolved infrared spectra of (HCOOH)2, (HCOOD)2, and HCOOH-HCOOD complexes have been measured in 7.2 μm region by using a segmented rapid-scan distributed-feedback quantum cascade laser absorption spectrometer to probe a slit supersonic jet expansion. The observed spectra are assigned to the v21 (H-C/O-H in-plane bending) fundamental band of (HCOOH)2, the v15 (H-C/O-D in-plane bending) fundamental band of HCOOH-HCOOD, and the v20 (H-C-O in-plane bending) fundamental band of (HCOOD)2. Strong local perturbations caused by the rotation-tunneling coupling between two tunneling components are observed in (HCOOH)2. The v21 fundamental band of (HCOOH)2 and the previously measured v22 fundamental and v12 + v14 combination bands [K. G. Goroya et al., J. Chem. Phys. 140, 164311 (2014)] are analyzed together, yielding a more precise tunneling splitting in the ground state, 0.011 367(92) cm-1. The band-origin of the v21 band of (HCOOH)2 is 1371.776 74(8) cm-1, and the tunneling splitting decreases to 0.000 38(18) cm-1 upon the vibrational excitation. The vibrational energy is 1386.755 49(16) cm-1 for the v15 vibrational mode of HCOOH-HCOOD and 1391.084 39(17) cm-1 for the v20 vibrational mode of (HCOOD)2. No apparent spectral splittings are resolved for HCOOH-HCOOD and (HCOOD)2 under our experimental conditions. The tunneling splitting in the ground state of HCOOH-HCOOD is estimated to be 0.001 13 cm-1 from its average linewidth. © 2017 Author(s).
语种：
英文
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The broadband rotational spectrum of fully deuterated acetaldehyde (CD3CDO) in a CW supersonic expansion
作者：
Zaleski, Daniel P.;Duan, Chuanxi
（ ;Carvajal, Miguel;Kleiner, Isabelle;Prozument, Kirill
* 期刊：
Journal of Molecular Spectroscopy ,2017年342:17-24 ISSN：0022-2852
通讯作者：
Prozument, Kirill
作者机构：
[Zaleski, Daniel P.; Prozument, Kirill] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA.;[Duan, Chuanxi] Cent China Normal Univ, Coll Phys Sci & Technol, Luoyu Rd 152, Wuhan 430079, Hubei, Peoples R China.;[Carvajal, Miguel] Univ Huelva, Dpto Ciencias Integradas, Fac Ciencias Expt, Unidad GIFMAN UHU,CSIC, Huelva 21071, Spain.;[Carvajal, Miguel] Univ Granada, Inst Univ Carlos I Fis Teor & Computac, Granada, Spain.;[Kleiner, Isabelle] Univ Paris Est, LISA, UMR CNRS IPSL 7583, 61 Ave Gen Gaulle, F-94010 Creteil, France.
通讯机构：
[Prozument, Kirill] A;Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA.
关键词：
Acetaldehyde;Chirp modulation;Deuterium;Expansion;Microwaves;Millimeter waves;Chirped pulse;Internal rotations;Molecular constants;Molecular sources;Natural abundance;Rotational spectra;Rotational spectroscopy;Supersonic expansions;Spectrometers
摘要：
The broadband pure rotational spectra of CD3CDO, 13CD3CDO, CD313CDO, and CD3CD18O have been recorded using a BrightSpec W-Band (75–110 GHz) chirped-pulse Fourier transform millimeter wave (CP-FTmmW) spectrometer. The sample was enriched with deuterium, whereas the 13C and 18O isotopologues were observed in natural abundance (with respect to the enriched fully deuterated parent containing 12C and 16O). The analysis of the spectra is described and the derived molecular constants are compared to those of known acetaldehyde isotopologues. Furthermore, we have demonstrated the ability to record rotational spectra in a steady-state “CW” supersonic expansion with a duty cycle of 80%. The advantages and limitations of the segmented chirp spectrometer coupled with a CW molecular source as well as design of the vacuum and pumping system are discussed. © 2017 Elsevier Inc.
语种：
英文
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Jet-cooled infrared absorption spectrum of the v4 fundamental band of HCOOH and HCOOD
作者：
Luo, Wei;Zhang, Yulan;Li, Wenguang;Duan, Chuanxi
* （ 期刊：
Journal of Molecular Spectroscopy ,2017年334:22-25 ISSN：0022-2852
作者机构：
[Duan, Chuanxi; Zhang, Yulan; Li, Wenguang; Luo, Wei] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Data acquisition;Distributed feedback lasers;Electromagnetic wave absorption;Excited states;Formic acid;Infrared radiation;Light absorption;Optical pumping;Pulsed lasers;Pumping (laser);Quantum cascade lasers;Semiconductor lasers;Supersonic aerodynamics;Distributed feedback;Excited vibrational state;Frequency ranges;Fundamental bands;Pulsed supersonic jet;Rapid scan;Rotational constants;Rovibrational spectrum;Absorption spectroscopy
摘要：
The jet-cooled absorption spectrum of the v4 fundamental band of normal formic acid (HCOOH) and deuterated formic acid (HCOOD) was recorded in the frequency range of 1370–1392cm−1 with distributed-feedback quantum cascade lasers (DFB-QCLs) as the tunable infrared radiations. A segmented rapid-scan data acquisition scheme was developed for pulsed supersonic jet infrared laser absorption spectroscopy based on DFB-QCLs with a moderate vacuum pumping capacity. The unperturbed band-origin and rotational constants in the excited vibrational state were determined for both HCOOH and HCOOD. The unperturbed band-origin locates at 1379.05447(11)cm−1 for HCOOH, and 1366.48430(39)cm−1 for HCOOD, respectively. © 2017 Elsevier Inc.
语种：
英文
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含NO自由基的开壳层范德瓦尔斯复合物的高分辨红外激光光谱研究
项目作者单位：
华中师范大学
项目批准号：
11574107
资助经费：
73万
立项时间：
2016-01-01
项目类别：
面上项目
项目来源：
国家自科基金项目
项目关键词：
中红外激光吸收光谱;振动-转动光谱;多原子分子;分子能级分裂
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A Broadband Pulsed External-Cavity Quantum Cascade Laser Operating near 6.9 μm
作者：
Luo, Wei;Duan, Chuan-Xi
* （ 期刊：
中国物理快报：英文版 ,2016年33(2):024207-1-024207-3 ISSN：0256-307X
通讯作者：
Duan, Chuan-Xi
（ 作者机构：
[Duan, Chuan-Xi; Luo, Wei] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Duan, Chuan-Xi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
量子级联激光器;脉冲模式;外腔;宽带;锁相放大器;操作使用;连续可调;光谱测量
摘要：
We report an external cavity quantum cascade laser (EC-QCL) operating near 6.9 μm using the LittmanMetcalf configuration. The EC-QCL works in a pulsed mode and can be tuned continuously from 1340 to 1640 cm-1 by only tilting the tuning mirror. The fine tuning ability of the EC-QCL is demonstrated by measuring the absorption spectrum of water in the ambient air with a lock-in amplifier. © 2016 Chinese Physical Society.
语种：
英文
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N2O-H2O和CO2-H2O复合物的中红外激光光谱研究
作者：
马海波;李文光;朱雨;孙平;段传喜
（ 作者机构：
[段传喜; 马海波; 李文光; 朱雨; 孙平] 华中师范大学物理科学与技术学院
会议名称：
第十四届全国化学动力学会议
会议时间：
2015-01-01
会议地点：
中国陕西西安
摘要：
<正>范德瓦尔斯复合物的高分辨光谱是研究分子间相互作用的重要方法之一。我们利用超声喷射中红外可调谐激光吸收光谱技术,测量了与大气辐射平衡密切相关的N2O-H2O/D2O和CO2-H2O/D2O复合物的H2O/D2O基频弯曲振动谱带。N2O-H2O复合物和CO2-H2O复合物的平衡结构（图1）存在一定的差别,导致它
语种：
中文
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N2O-H2O和N2O-D2O复合物的中红外激光吸收光谱
作者机构：
[段传喜; 马海波; 李文光] 华中师范大学物理科学与技术学院,武汉市珞瑜路152号
会议名称：
第十八届全国原子与分子物理学术会议
会议时间：
2015-8-10
会议地点：
烟台
会议主办单位：
中国物理学会原子与分子物理专业委员会
会议论文集名称：
第十八届全国原子与分子物理学术会议论文集
语种：
中文
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Infrared diode laser spectroscopy of O_2–N_2O van der Waals complex in the ν_1 symmetric stretch region of N_2O
作者：
Li Song;Zheng Rui;Duan Chuan-Xi
* （ 期刊：
中国物理B ,2014年23(12):123301 ISSN：1674-1056
作者机构：
[Duan Chuan-Xi; Li Song] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.;[Li Song] Yangtze Univ, Coll Phys Sci & Technol, Jinzhou 434023, Peoples R China.;[Zheng Rui] North China Univ Water Resources & Elect Power, Sch Math & Informat Sci, Zhengzhou 450011, Peoples R China.
通讯机构：
[Duan Chuan-Xi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
rovibrational spectrum;van der Waals complex;intermolecular interactions
摘要：
The rovibrational spectrum of O2-N2O van der Waals complex is measured in the ν1 symmetric stretch region of N2O monomer using a tunable diode laser spectrometer. The complex is generated by a slit-pulsed supersonic expansion with gas mixtures of O2, N2O, and He. Both a- and b-type transitions are observed. The effective Hamiltonian for an open-shell complex consisting of a diatomic molecule in a 3Σ electronic state and a closed-shell partner is used to analyze the observed spectrum. Molecular constants in the vibrationally excited state are determined accurately. The band-origin of the spectrum is determined to be 1284.7504(25) cm-1, red-shifted from that of the N2O monomer by ∼0.1529 cm-1. © 2014 Chinese Physical Society and IOP Publishing Ltd.
语种：
英文
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High resolution jet-cooled infrared absorption spectra of the formic acid dimer: A reinvestigation of the C-O stretch region
作者：
Goroya, Kusse G.;Zhu, Yu;Sun, Ping;Duan, Chuanxi
* （ 期刊：
JOURNAL OF CHEMICAL PHYSICS ,2014年140(16):164311 ISSN：0021-9606
作者机构：
[Duan, Chuanxi; Goroya, Kusse G.; Sun, Ping; Zhu, Yu] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Dimers;Excited states;Fourier transform infrared spectroscopy;Light absorption;Centrifugal distortion constants;Excited vibrational state;Fermi coupling constants;Supersonic expansions;Transition frequencies;Tunneling splittings;Vibrational analysis;Vibrationally excited state;Formic acid
摘要：
The vibration-rotation-tunneling absorption spectra of the formic acid dimer (HCOOH)2 have been measured in the C-O stretch region at 1215-1240 cm-1 using a rapid-scan tunable diode laser spectrometer in conjunction with a slit supersonic expansion. The ν5 fundamental band of the HCOOH monomer is identified and the perturbed band-center is 1220.83329(10) cm-1. Three vibrational bands centered at 1219.71, 1225.35, and 1233.95 cm-1 are assigned to the two combination bands and the ν22 fundamental band of (HCOOH)2 unambiguously. The transition frequencies of these three vibrational bands are fitted together using a standard Watson A-reduced Hamiltonian, yielding precise rotational and centrifugal distortion constants for each tunneling level in the ground and excited vibrational states. The fitting results of the vibrational band centered at 1225.35 cm-1 are in good agreement with a previous high resolution study [M. Ortlieb and M. Havenith, J. Phys. Chem. A. 111, 7355 (2007)]. The tunneling splittings in the vibrationally excited states are -0.00304(16), -0.01023(11), and -0.00318(12) cm-1, respectively, where the minus indicates that the upper tunneling component lies energetically below the lower tunneling component. A three-state deperturbation analysis using the Fermi coupling constants obtained from a previous vibrational analysis [F. Ito, Chem. Phys. Lett. 447, 202 (2007)] fails to get the normal order of the tunneling levels for all the three excited vibrational states simultaneously. © 2014 AIP Publishing LLC.
语种：
英文
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Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2 , Ne-CS2 , and Ar-CS2
作者：
Zang, Limin
* ;Dai, Wei;Zheng, Limin;Duan, Chuanxi
（ ;Lu, Yunpeng;...
期刊：
JOURNAL OF CHEMICAL PHYSICS ,2014年140(11):114310 ISSN：0021-9606
通讯作者：
Zang, Limin
作者机构：
[Yang, Minghui; Zheng, Limin; Zang, Limin; Dai, Wei] Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China.;[Duan, Chuanxi; Zang, Limin] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.;[Lu, Yunpeng] Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore.
通讯机构：
[Zang, Limin] C;Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance,Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China.
关键词：
Bound-state calculations;Bound-state energies;Disulfide complex;Pure rotational transitions;Rovibrational transitions;Spectroscopic parameters;Theoretical study;Vibrational state;Calculations;Carbon disulfide;Quantum chemistry;Isomers;argon;carbon disulfide;helium;neon;article;chemistry;quantum theory;stereoisomerism;Argon;Carbon Disulfide;Helium;Neon;Quantum Theory;Stereoisomerism
摘要：
Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas-carbon disulfide complexes, He-CS2, Ne-CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-pVTZ basis set supplemented with bond functions. We find that the three PESs have very similar features and each PES can be characterized by a global T-shaped minimum, two equivalent local linear minima, and the saddle points between them. The T-shaped isomer is energetically more stable than the linear isomer for each complex. The linear isomers, which have not been observed in experiment so far, are predicted from our PESs and further identified by bound state calculations. Moreover, we assign several intermolecular vibrational states for both the T-shaped and linear isomers of the three complexes via the analysis of wavefunctions. The corresponding vibrational frequencies are calculated from the bound state energies for these assigned states. These frequencies could be helpful for further experimental studies, especially for the linear isomers. We also calculate the rovibrational transition frequencies for the three T-shaped isomers and the pure rotational transition frequencies for the linear isomers, respectively. The accuracy of the PESs is validated by the good agreement between theoretical and experimental results for the rovibrational transition frequencies and spectroscopic parameters. © 2014 AIP Publishing LLC.
语种：
英文
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High resolution infrared diode laser spectroscopy of the formic acid dimer
作者：
KUSSE G.GOROYA;YU ZHU;PING SUN;CHUANXI DUAN
（ 作者机构：
[CHUANXI DUAN; KUSSE G.GOROYA; YU ZHU; PING SUN] College of Physical Science and Technology, Central China Normal University
会议名称：
第十三届全国化学动力学会议
会议时间：
2013-08-23
会议地点：
中国安徽芜湖
关键词：
hydrogen bond;rovibrational spectrum;tunneling splitting
摘要：
<正>Formic acid dimer is a prototype for studying the double-proton transfer dynamics in multiple hydrogen-bonded systems. The IR high resolution jet spectrum of the formic acid dimer has been recorded in the region of the antisymmetric C-O stretch vibration at 1210 - 1250 cm-1 . The previous study suggested
语种：
中文
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CO-D2O和N2-D2O复合物的中红外激光光谱
作者机构：
[段传喜; 朱雨; 孙平] 华中师范大学物理科学与技术学院,武汉市珞瑜路152号,430079
会议名称：
2013年第十三届全国化学动力学会议
会议时间：
2013-8-23
会议地点：
安徽芜湖
会议主办单位：
中国化学会
会议论文集名称：
2013年第十三届全国化学动力学会议论文集
关键词：
范德瓦尔斯复合物;振动转动光谱;隧道贯穿分裂
摘要：
<正>准确地描述水分子和水分子之间、水分子和其他原子、分子之间的相互作用,有助于我们从原子分子水平上了解许多物理、化学和生命过程的内在机制和规律。范德瓦尔斯复合物的高分辨光谱是研究分子间相互作用势能面的重要方法之一。我们利用超声喷射中红外可调谐二极管激光吸收光
语种：
中文
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High resolution infrared diode laser spectroscopy of the formic acid dimer
作者：
YU ZHU;PING SUN;CHUANXI DUAN
（ 作者机构：
[CHUANXI DUAN; YU ZHU; PING SUN] College of Physical Science and Technology,Central China Normal University,Wuhan 430079,China
会议名称：
2013年第十三届全国化学动力学会议
会议时间：
2013-8-23
会议地点：
安徽芜湖
会议主办单位：
中国化学会
会议论文集名称：
2013年第十三届全国化学动力学会议论文集
关键词：
hydrogen bond;rovibrational spectrum;tunneling splitting
语种：
英文
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Infrared diode laser spectroscopy of H2 O-CO2 and D2 O-CO2 complexes in the v2 bend region of water
作者：
Zhu, Yu;Li, Song;Sun, Ping;Duan, Chuanxi
* （ 期刊：
Journal of Molecular Spectroscopy ,2013年283(1):7-9 ISSN：0022-2852
作者机构：
[Duan, Chuanxi; Li, Song; Sun, Ping; Zhu, Yu] Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
通讯机构：
[Duan, Chuanxi] C;Cent China Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Peoples R China.
关键词：
Bend regions;Blue-shifted;Centrifugal distortion constants;Excited vibrational state;Infrared diode lasers;Internal rotations;Rovibrational spectrum;Tunneling splittings;Vibrational excitation;Water-carbon dioxide complex;Weakly bound complexes;Centrifugation;Excited states;Laser spectroscopy;Lasers;Monomers;Carbon dioxide
摘要：
The rovibrational spectrum of H2O-CO2 and D 2O-CO2 weakly bound complexes has been measured in the v2 bend region of the water monomer by infrared diode laser absorption spectroscopy. Rotational and centrifugal distortion constants for different internal rotation states in the excited vibrational state have been determined. The band-origin of the spectrum is blue-shifted from that of the water monomer by 0.739 cm-1 for H2O-CO2 and 0.083 cm-1 for D2O-CO2, respectively. The tunneling splitting is reduced upon vibrational excitation by 0.00698(31) cm-1 for H2O-CO2 and 0.00044(17) cm -1 for D2O-CO2, respectively. © 2012 Elsevier Inc. All rights reserved.
语种：
英文
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