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Theoretical studies of strong-field photoionization of CH3I
Shi, Fan1,2; Zhang, Yingfeng1,2; Qi, Ji1,2; Song, Hongwei1; Yang, Minghui1
2019-01-04
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104
Volume516Pages:28-32
AbstractThe 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.
Funding OrganizationNational 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
DOI10.1016/j.chemphys.2018.08.024
WOS KeywordMETHYL-IODIDE ; CONFIGURATION-INTERACTION ; STATE SPECTROSCOPY ; ELECTRON-SPECTRA ; PHOTODISSOCIATION ; IONIZATION ; CD3I+ ; LASER ; PHOTOELECTRON ; DISSOCIATION
Language英语
Funding ProjectNational Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297]
Funding OrganizationNational 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
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000450332400005
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.wipm.ac.cn/handle/112942/13372
Collection中国科学院武汉物理与数学研究所
Corresponding AuthorSong, Hongwei; Yang, Minghui
Affiliation1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Shi, Fan,Zhang, Yingfeng,Qi, Ji,et al. Theoretical studies of strong-field photoionization of CH3I[J]. CHEMICAL PHYSICS,2019,516:28-32.
APA Shi, Fan,Zhang, Yingfeng,Qi, Ji,Song, Hongwei,&Yang, Minghui.(2019).Theoretical studies of strong-field photoionization of CH3I.CHEMICAL PHYSICS,516,28-32.
MLA Shi, Fan,et al."Theoretical studies of strong-field photoionization of CH3I".CHEMICAL PHYSICS 516(2019):28-32.
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