Open Access

ARTICLE

Molecular Structure and Electronic Spectra of CoS under the Radiation Fields

Qijun Wu¹, Limin Han¹, Lingxuan Wang², Xun Gong^3,*

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.

* Corresponding author: Xun Gong. Email: .

Computers, Materials & Continua 2018, 55(3), 393-403. https://doi.org/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 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.

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Keywords

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