摘要
采用密度泛函的B3P86方法,以6-311+G(3df)为基函数优化得到不同外电场下FO基态分子的稳定几何结构、键长、总能量、HOMO能级、LUMO能级、费米能级、能隙、红外光谱和谐振频率.结果表明,分子结构与外电场有着强烈的依赖关系,且对电场方向的依赖呈现出不对称性;随着正向电场的增大,HOMO能级、LUMO能级和费米能级是减小的,能隙是先增大后减小;红外光谱和谐振频率是增大的,而频率间隔是不断减小的.
A density functional method B3P86 with 6-311＋G（3df） basis has been used to obtain equilibrium structure of the ground state of FO molecule, bond length, system energy, HOMO energy level, LUMO energy level, Fermi energy level, energy gap, the infrared spectrum and harmonic frequency. The results show that the molecular geometry is strongly dependent on the field strength and behaves asymmetrically to the directions of the external electric field; with increasing the external electric field, HOMO energy level, LUMO energy level and Fermi energy level are decreasing. Energy gap is increasing, and then decreasing. The infrared spectrum and harmonic frequency are increasing, but the interval of frequency is decreasing.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2010年第3期429-434,共6页
Journal of Atomic and Molecular Physics
关键词
外电场
密度泛函
基态
能隙
external electric field, density functional theory, ground state, energy gap
