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

页码：323 / 333

页数：11

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