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Spectroscopic calculation of asymmetric top free radicals: method and program

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成果类型:
期刊论文
作者:
Liu, XY;Liu, HP;Guo, YQ;Huang, GM(黄光明);Lin, JL;...
通讯作者:
Liu, YY
作者机构:
[Liu, YY] Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China.
Cent China Normal Univ, Dept Phys, Wuhan 430079, Peoples R China.
E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China.
通讯机构:
[Liu, YY] C
Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China.
语种:
英文
关键词:
Asymmetric top free radicals;Molecular spectroscopy;Theoretical calculation
期刊:
自然科学进展·国际材料(英文)
ISSN:
1002-0071
年:
2001
卷:
11
期:
2
页码:
106-108
基金类别:
Project supported by the National Natural Science Foundation of China (Grant No. 19704016) and the National Climbing Program in the 9th 5-Year Plan of China.;
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:
This paper sketches out the effective Hamiltonian and basis set adopted in the spectroscopic calculation of asymmetric top free radicals, and details the machine implementation of the spectral analysis of asymmetric top free radicals, the design and usage of the program package. To demonstrate the application of this program, analyses have been performed on the far infrared laser magnetic resonance spectrum of (NO2)-N-14-O-16(I = 1) and the infrared diode laser ...
摘要(中文):
This paper sketches out the effective Hamiltonian and basis set adopted in the spectroscopic calculation of asymmetric top free radicals, and details the machine implementation of the spectral analysis of asymmetric top free radicals, the design and usage of the program package. To demonstrate the application of this program, analyses have been performed on the far infrared laser magnetic resonance spectrum of 14N16O2( / = 1) and the infrared diode laser spectrum o...

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