文献类型：期刊文献

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

作者：Wu, Qijun Han, Limin Wang, Lingxuan Gong, Xun

第一作者：Wu, Qijun

通信作者：Gong, X[1]

机构：[1]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Guizhou, Peoples R China;[2]Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China;[3]Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China;[4]Guizhou Inst Technol, Sch Food & Pharmaceut Engn, Guiyang 550003, Guizhou, Peoples R China

第一机构：贵州理工学院化学工程学院

通信机构：corresponding author), Guizhou Inst Technol, Sch Food & Pharmaceut Engn, Guiyang 550003, Guizhou, Peoples R China.|贵州理工学院食品药品制造工程学院;贵州理工学院;

年份：2018

卷号：55

期号：3

起止页码：393-403

外文期刊名：CMC-COMPUTERS MATERIALS & CONTINUA

收录：;EI(收录号：20182705395599);Scopus(收录号：2-s2.0-85049158383);WOS:【SCI-EXPANDED(收录号:WOS:000438476000002)】；

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) and support from this startup project for high-level talents of Guizhou Institute of Technology (XJGC20150404).

语种：英文

外文关键词：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 6311G++ (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.