摘要
采用密度泛函理论中的B3P86方法,在6-311++G(2df)基组水平上,计算得到不同外电场(-0.008 0~0.002 5)作用下环辛酮分子的基态构型,再用含时密度泛函理论(TD-DFT)方法研究相同电场强度对优化环辛酮分子激发能和振子强度的影响.计算结果表明:电场强度影响分子的几何构型;激发能随电场强度反向变化,即环辛酮分子在电场作用下易解离和激发.
The author obtained the ground states geometry of C8 H14 O molecule 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（2df） basis set level. The author studied the effect of the same electric field intensities on the excitation energies and oscillator strengths of the optimized C8 H14 O molecule by using the time-dependent density functional theory （TD-DFT） method. The calculation results show that the molecular geometry is influenced by the electric field intensity. The excitation energies decrease as the increase of the electric field intensity, indicating that the C8H14O molecule is easy to be dissociated and excited under the action of electric field intensity.
出处
《吉林大学学报（理学版）》
CAS
CSCD
北大核心
2018年第1期135-140,共6页
Journal of Jilin University:Science Edition
基金
吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字[2014545])
关键词
环辛酮分子
电场
激发态
含时密度泛函理论
cyclooctanone molecule
electric theory （TD-DFT） field
excited state
time-dependent density functional
