原子与分子物理学报2013，Vol.30Issue(4)：537-544,8.DOI:10.3969/j.issn.1000-0364.2013.04.004
二氧化铬阴离子光电子能谱的理论研究
Theoretical investigation on the photoelectron spectra of the photodetachmentprocess of the CrO2- anion
摘要
Abstract
Geometry optimization and harmonic vibrational frequency calculations were performed on the(X)3B1 state of CrO2 and (X)4B1 state of CrO2-by using the Density Functional Theory with various basis sets.The adiabatic electron affinity of CrO2 was investigated by using BPW91 and B3PW91 methods extrapolated to the complete basis set limit.Frank-Condon analyses and spectral simulations were carried out on the CrO2 ((X)3B1)-CrO2-((X)4B1) photodetachment process.The simulated photoelectron spectra of CrO2-are in excellent agreement with the observed ones.While the Duschinsky effect plays a minor role and can be neglected.In addition,the equilibrium geometry differences between the ion and neutral,△R(Cr-O)=0.05 (A) and △ ∠(O-Cr-O)=12°,were deduced by employing an iterative Franck-Condon analysis procedure in the spectral simulation.关键词
密度泛函理论/光电子能谱/光谱模拟/热带Key words
density functional theory/ photoelectron spectroscopy/ spectral simulation/ hot bands分类
数理科学引用本文复制引用
王茹,崔方,张浚贤,梁军,崔执凤..二氧化铬阴离子光电子能谱的理论研究[J].原子与分子物理学报,2013,30(4):537-544,8.基金项目
国家自然科学基金(21273009) （21273009）
安徽省教育厅自然科学基金重点项目(KJ2009A131) （KJ2009A131）
