文献类型：期刊文献

中文题名：Molecular Structure and Electronic Spectra of CoS under the Radiation Fields

作者：Qijun Wu Limin Han Lingxuan Wang Xun Gong

第一作者：吴其俊

机构：[1]School of Chemical Engineering,Guizhou Institute of Technology,Guiyang,550003,P.R.China;[2]Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics,Tsinghua University,Beijing,100084,P.R.China;[3]School of Food and Pharmaceutical Engineering,Guizhou Institute of Technology,Guiyang,550003,P.R.China

第一机构：贵州理工学院化学工程学院

年份：2018

卷号：0

期号：6

起止页码：393-403

中文期刊名：计算机、材料和连续体（英文）

收录：Scopus

基金：The authors are pleased to acknowledge the financial support of this research by the National Natural Science Foundation of China(Grant No.21667010);support from this startup project for high-level talents of Guizhou Institute of Technology(XJGC20150404).

语种：英文

中文关键词：CoS;density functional theory;molecular structure;radiation field;spectra

摘要：We optimized the ground-state stable configuration of CoS molecule in different external radiation fields(0-0.04 atomic units(a.u.))at the basis set level of 6-311G++(d,p)using the B3LYP density functional theory.On this basis,the molecular structure,total energy,energy gap,and the intensities of infrared ray(IR)spectra,Raman spectra,and ultraviolet-visible(UV-Vis)absorption spectra of CoS molecule were computed using the same method.The results showed that the molecular structure changed greatly under the effect of the external radiation fields and had significant dependency on the radiation fields.The total energy of CoS molecule grew slightly at first and then significantly decreased in a monotonous manner.The bond length,dipole moment,and energy gap of the molecule all reduced at first and then increased,with the turning point all at F=0.025 a.u.of the radiation field.The absorption peak of IR spectra and Raman optical activity both had maximums at F=0.03 a.u.with significant red shift.In the external radiation field of F=0.030 a.u.,the absorption wavelength of the UV-Vis absorption spectra showed large blue shift,and a strong absorption peak was observed.