原子与分子物理学报2024，Vol.41Issue(4)：27-34,8.DOI:10.19855/j.1000-0364.2024.041005
H2S和H2S+的振动光谱和电子能谱计算
Vibrational spectra and photoelectron spectra calculations of H2S and H2S+
摘要
Abstract
The potential energy surfaces and photoelectron spectra of the interstellar molecule H2S and its cation H2S+ were calculated using ab initio methods based on the MOLPRO software package.First,the potential ener-gy surfaces of H2S expanded along the normal coordinates were obtained at the(U)CCSD/cc-pVQZ level of theory.The potential energy surfaces visually describe the effect of different vibrational modes coupling on the molecular energy change,and the combined effect of the asymmetric stretching vibration of the S-H bond and the in-plane bending vibration makes the potential energy change range of the system significantly larger.The vibrational multi-reference configuration interaction method was used to calculate the anharmonic vibrational fre-quencies and vibrational spectrum,and the calculations showed that strong Fermi resonances appear between the overtones and combination bands,resulting in a significant enhancement of the infrared intensity at the corre-sponding bands.Finally,the photoelectron spectrum of H2S X1A1→H2S+ X2B1 was calculated for the first time using the Raman wave function and the contracted invariant Krylov subspaces method.This study will help to fur-ther understand the internal structure of interstellar molecules and provide a reference for experimental studies and interstellar observations.关键词
势能面/VMRCI/振动光谱/光电子能谱Key words
Potential energy surface/VMRCI/Vibrational spectroscopy/Photoelectron spectroscopy分类
数理科学引用本文复制引用
郭甜,徐建刚,张佳美,张思雨,陈艳南,张云光..H2S和H2S+的振动光谱和电子能谱计算[J].原子与分子物理学报,2024,41(4):27-34,8.基金项目
国家自然科学基金(22103061) （22103061）
陕西省自然科学基金(2022JQ-569) （2022JQ-569）
