Abstract
Based on the obtained equilibrium structure for the ground state of SiO molecular, the ground states of SiO molecule under electric fields ranging from -0.03 to 0.03a.u. are optimized using the density functional theory DFT/B3P86 at 6-311++g(d, p)level. The effects of electric fields on the bond length, system energy, charge distribution, energy levels, HOMO-LUMO gaps and the infrared spectrum for the ground states of SiO molecule have been studied. The results show that the molecular geometry is strongly dependent on the field strength and behaves asymmetrically to the directions of the applied electric field. At the same time, the energy gaps between the HOMO and LUMO become closer as the applied electric field along the molecular axis O-Si increases, which shows that the molecule is apt to be excited under specific electric field.
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