吉林大学学报（理学版）2018，Vol.56Issue(1)：135-140,6.DOI:10.13413/j.cnki.jdxblxb.2018.01.23
环辛酮分子在非对称外电场作用下的光谱性质计算
Calculation of Spectral Properties of Cyclooctanone Molecule under Action of Asymmetric External Electric Field
摘要
Abstract
The author obtained the ground states geometry of C8 H14 O molecule under different intense electric fields ranging from -0.0080 to 0.0025 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 C 8 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 C8 H14 O molecule is easy to be dissociated and excited under the action of electric field intensity .关键词
环辛酮分子/电场/激发态/含时密度泛函理论Key words
cyclooctanone molecule/electric field/excited state/time-dependent density functional theory (TD-DFT )分类
数理科学引用本文复制引用
张志军..环辛酮分子在非对称外电场作用下的光谱性质计算[J].吉林大学学报（理学版）,2018,56(1):135-140,6.基金项目
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]). （批准号:吉教科合字[2014545]）
