Open AccessSpin-orbit ab initio calculation of photodissociation of methyl iodide
Author(s) -
Rui Li,
Bing Yan,
Shikai Zhao,
Guo Qing-Qun,
Ke-Yan Lian,
Tian Chuan-Jin,
Pan Shou-Fu
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.4130
Subject(s) - photodissociation , ab initio , methyl iodide , perturbation theory (quantum mechanics) , atomic physics , ab initio quantum chemistry methods , molecule , atom (system on chip) , physics , spectral line , spin (aerodynamics) , molecular physics , chemistry , quantum mechanics , photochemistry , computer science , embedded system , thermodynamics , medicinal chemistry
The effective potential energy curves correlated to 2I03/2 and 2I01/2* atom limits are calculated using second order spin-obit multiconfigurational quasidegenerate perturbation theory (SO-MCQDPT). The absorption spectra of CH3I molecule are calculated, photodissociation processes of CH3I molecule are analyzed and the quantum yields of 2I01/2* atom are estimated. The present calculations can be used to interpret the experimental results.