Qijun Wu1, Limin Han1, Lingxuan Wang2, Xun Gong3,*
CMC-Computers, Materials & Continua, Vol.55, No.3, pp. 393-403, 2018, DOI:10.3970/cmc.2018.01740
Abstract 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 More >
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