关键词: 几何构型, 电场, 环辛酮, Raman光谱

Abstract: We obtained the ground states geometry, dipole moment and total energy of C₈H₁₄O under different intense electric fields ranging from -0.008 0 to 0.002 5 based on the method of density functional theory DFT/B3P86, at the 6-311++G(2-df) basis set level. The calculation results show that the geometric configuration of the molecule affected by the electric field intensity. The dipole moment of the molecule first decreases and then increases with the increase of electric field intensity. The total energy of the molecule is -389.881 8 as F=0. The total energy of the molecule increases with the increase of the electric field intensity, the total energy of the molecule reaches the maximum -389.879 9 as F=0.002 5. The total energy of the system increases with the increase of the electric field intensity.

Key words: Raman spectrum, electric field, geometric configuration, cyclooctanone