Reliable isotropic dipole properties and dispersion energy coefficients for CCl4

被引：19
作者：
Kumar, A
机构：
[1] Charan Singh Univ, Dept Phys, Meerut 250004, Uttar Pradesh, India
[2] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 591卷
基金：
加拿大自然科学与工程研究理事会;
关键词：
dipole oscillator strength distribution; dipole properties; carbon tetrachloride; dispersion energy;
D O I：
10.1016/S0166-1280(02)00213-0
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：
Dipole oscillator strength distributions (DOSD) have been constructed for ground state CCl4 molecule, by using constrained least-squares methods, experimental and mixture rule dipole oscillator strength data, and refractive index measurements. A recommended isotropic DOSD is used to evaluate a wide variety of dipole oscillator strength sums S-K, logarithmic dipole sums L-K and mean excitation energies I-K. Pseudo-DOSDs have been constructed for CCl4 molecule and these are used to calculate isotropic dipole-dipole dispersion energy coefficients C-6 for the interaction of CCl4 with itself and with 45 other species, and the triple-dipole dispersion energy coefficients C-9 for (CCl4)(3). (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：91 / 99
页数：9
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