甲硫基中性自由基及其离子激发态的耦合簇单双激发组态相互作用计算

CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions.

作者信息

Li Butong, Li Lulin, Wang Yu, Peng Ju

机构信息

School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China.

Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021, China.

出版信息

ACS Omega. 2020 Sep 18;5(38):24204-24210. doi: 10.1021/acsomega.0c01883. eCollection 2020 Sep 29.

DOI:10.1021/acsomega.0c01883

PMID:33015436

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7528163/

Abstract

The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparison between the neutral radical and relative ions, the ionization energy and the electronic absorption energy are understood adiabatically.

摘要

采用6-311++G(3df,3pd)高斯基组，对甲硫基中性自由基及其阳离子和阴离子的几个电子态进行了完全活性空间自洽场（CASSCF）和多组态二阶微扰理论（CASPT2）计算。在点群中优化了22个电子态。通过垂直激发计算，模拟了中性自由基的吸收光谱。此外，通过中性自由基与相关离子之间的能量比较，绝热地理解了电离能和电子吸收能。