CORRELATED DIPOLE POLARIZABILITIES AND DIPOLE-MOMENTS OF THE HALIDES HX AND CH3X (X=F, CL AND BR)

被引：27
|
作者：
PACKER, MJ [1 ]
DALSKOV, EK [1 ]
SAUER, SPA [1 ]
ODDERSHEDE, J [1 ]
机构：
[1] ODENSE UNIV, DEPT CHEM, DK-5230 ODENSE, DENMARK
来源：
THEORETICA CHIMICA ACTA | 1994年 / 89卷 / 5-6期
关键词：
POLARIZATION PROPAGATOR; SOPPA; DYNAMIC POLARIZABILITY; DEPOLARIZATION RATIO; DIPOLE MOMENT;
D O I：
10.1007/BF01114105
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report values of the correlated dynamic dipole polarizability for the halides HX and CH3X (X = F, Cl and Br). The polarizabilities are calculated within the second-order polarization propagator approximation (SOPPA). The correlated results are in much better agreement with the available experimental results, compared to RPA. We also report the second-order dipole moments using both the ''relaxed'' and ''unrelaxed'' MP2 density matrices. The relaxed results are in better agreement with experiment.
引用
收藏
页码：323 / 333
页数：11
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