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Nonlinearity of the Dipole Moment Surface and Intensities Anomaly of CHCl_(3)

作     者:LIN Hai YUAN Lan-Feng WANG Dong ZHU Qing-Shi 林海;袁岚峰;王冬;朱清时

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.

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