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Theoretical studies of strong-field photoionization of CH3I

文献类型：期刊论文

作者Yang, Minghui2; Song, Hongwei2; Qi, Ji1,2; Zhang, Yingfeng1,2; Shi, Fan1,2
刊名CHEMICAL PHYSICS
出版日期2019-01-04
卷号516页码:28-32
ISSN号0301-0104
DOI10.1016/j.chemphys.2018.08.024
英文摘要The CH3I molecule serves as an important model system in photochemistry. The photoionization usually includes the laser-molecule interaction and ionization process. Theoretical simulations of the laser-induced ionization process are, however, difficult due to multi-electrons involved. In this work, the ionization process of CH3I is studied based on the Frank-Condon principle. Three two-dimensional potential energy surfaces along the C-I bond length and the H-C-I umbrella angle are constructed for the ground electronic state of CH3I and the ground and first excited states of CH3I+, with internally contracted multireference configuration interaction method and the aug-cc-pVTZ basis set used for the atoms C and H and the aug-cc-pvtz-pp basis set for the atom I. The vibrational frequencies of the C-I stretching mode and the umbrella mode of CH3 are calculated for both CH3I and CH3I+, and are consistent with the experimental measurements. Furthermore, based on the Ammosov-Delone-Krainov ionization model, dynamics calculations are carried out to simulate ionization process induced by R-selective depletion mechanism and the vibrational wave packet motion on CH3I+ PESs.
WOS关键词METHYL-IODIDE ; CONFIGURATION-INTERACTION ; STATE SPECTROSCOPY ; ELECTRON-SPECTRA ; PHOTODISSOCIATION ; IONIZATION ; CD3I+ ; LASER ; PHOTOELECTRON ; DISSOCIATION
资助项目National Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000450332400005
出版者ELSEVIER SCIENCE BV
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://ir.wipm.ac.cn/handle/112942/13371]  
专题中国科学院武汉物理与数学研究所
通讯作者Yang, Minghui; Song, Hongwei
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Minghui,Song, Hongwei,Qi, Ji,et al. Theoretical studies of strong-field photoionization of CH3I[J]. CHEMICAL PHYSICS,2019,516:28-32.
APA Yang, Minghui,Song, Hongwei,Qi, Ji,Zhang, Yingfeng,&Shi, Fan.(2019).Theoretical studies of strong-field photoionization of CH3I.CHEMICAL PHYSICS,516,28-32.
MLA Yang, Minghui,et al."Theoretical studies of strong-field photoionization of CH3I".CHEMICAL PHYSICS 516(2019):28-32.

入库方式： OAI收割

来源：武汉物理与数学研究所

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