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Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2

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成果类型:
期刊论文
作者:
Zang, Limin*;Dai, Wei;Zheng, Limin;Duan, Chuanxi(段传喜);Lu, Yunpeng;...
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.
语种:
英文
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
期刊:
JOURNAL OF CHEMICAL PHYSICS
ISSN:
0021-9606
年:
2014
卷:
140
期:
11
页码:
114310
基金类别:
National Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [21221064, 21303254, 11174098]
机构署名:
本校为其他机构
院系归属:
物理科学与技术学院
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-shape...

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