摘要
采用密度泛函B3LYP/6-311++g(d,p)方法在不同外电场(-5.1422×109～5.1422×109V/m)作用下,研究了CO分子基态的总能量、键长、能级分布、能隙、红外光谱及势能曲线等的变化规律.结果表明:随外电场(C→O方向)的逐渐增大,CO分子键长、红外光谱的强度逐渐增大,分子能隙、振动频率逐渐减小,总能量增大,当F=1.0284×109V/m时,能量达到最大,为-3084.38568eV,随后继续增大电场强度系统总能量开始降低;势能曲线对外电场方向有明显依赖关系,在负向外电场作用下,基态分子势能曲线升高,在正向外电场作用下,基态分子势能曲线降低.
The density functional theory （DFT） B3LYP/6-311＋＋g（d,p） method was used to study the changes in system energy,bond length,energy levels,HOMO-LUMO gaps,infrared spectrum and the potential energy curve of the ground states of CO molecules in different external electric fields ranging from -5.142 2×109-5.142 2×109 V/m. The results showed that the molecular bond length and IR intensity gradually increased and the molecular HOMO-LUMO gaps and frequencies gradually decreased with increasing external fields along the molecular axis C→O.As the electric field increased to 1.0284×109 V/m,the total molecule energy reached the maximum （-3084.38568 eV）. Further increasing the electric field resulted in a decrease of the total energy.The potential energy curve of the ground states of CO molecules strongly depended on the direction of the external field.The potential energy curve rose in the external negative electric field and descended in the external positive electric field.
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2010年第8期152-157,共6页
Journal of Southwest University(Natural Science Edition)
基金
贵州省科学技术基金(黔科合J字[2008]2232号)
贵州省优秀科技教育人才省长基金(黔省专合字(2008)27号)
关键词
外电场
几何构型
基态
external electric field
geometric structure
ground state
