Nonlinearity of the Dipole Moment Surface and Intensities Anomaly of CHCl_(3)
作者机构:Open Laboratory of Bond Selective Chemistryand the Institute for Advanced StudiesUniversity of Science and Technology of ChinaHefei 230026
出 版 物:《Chinese Physics Letters》 (中国物理快报(英文版))
年 卷 期:2000年第17卷第1期
页 面:13-15页
核心收录:
学科分类:07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学]
基 金:Supported by the National Natrual Science Foundation of China(No.0098GG03-71) the Chinese Academy of Sciences(No.KJ951-Al-510)
主 题:Fermi dipole nonlinearity
摘 要:Relative absorption intensities of the Fermi resonance polyads of isolated C-H chromophore for the CHC13 molecule are calculated by one-dimensional dipole moment surface which had been obtained by the ab initio density functional method B3PW91 with 6-311++G(3df,2pd)basis set,and agree very well with the experimental *** is shown that the nonlinearity of the dipole moment surface in the vicinity of the equilibrium configuration is responsihle for the intensities anomaly,*** unusual strong intensities of the second Fermi resonance polyad.