Molecular structure and electronic spectrum of CaS under electric fields
电场作用下CaS的分子结构和电子光谱

The method B3LYP of the density functional theory (DFT) at 6-311++G(d, p) level has been used to obtain equilibrium structure of the ground state of CaS molecule, optimized parameters, dipole moment, charge distribution, HOMO energy level, LUMO energy level, energy gaps, infrared spectrum and harmonic frequency under different external electric fields rang ing from -0.03 a.u. to 0.045 a.u. The results shows that with increasing the external electric field, the molecular geometry becomes strongly dependent o...