LINEAR RESPONSE TIME DEPENDENT DENSITY FUNCTIONAL THEORY FOR DISPERSION COEFFICIENTS BETWEEN ATOMIC PAIRS

被引：0

作者：

Chu, Xi ^{[1
]}

Groenenboom, Gerrit C. ^{[2
]}

机构：

[1] Univ Montana, Dept Chem, Missoula, MT 59801 USA

[2] Radboud Univ Nijmegen, Inst Molecules & Mat, Theoret Chem, NL-6525 AJ Nijmegen, Netherlands

来源：

PROCEEDINGS OF THE DALGARNO CELEBRATORY SYMPOSIUM: CONTRIBUTIONS TO ATOMIC, MOLECULAR, AND OPTICAL PHYSICS, ASTROPHYSICS, AND ATMOSPHERIC PHYSICS | 2010年

关键词：

Dispersion coefficient; dynamic polarizability; time dependent density functional theory; DER-WAALS COEFFICIENTS; MILLIKELVIN TEMPERATURES; MOLECULES; STATES;

D O I：

暂无

中图分类号：

P1 [天文学];

学科分类号：

0704 ;

摘要：

Dispersion coefficients C-6 can be calculated from the dynamic polarizabilities of the interacting monomers at imaginary frequencies. This article describes a linear response time dependent density functional approach that has been recently developed for evaluating these polarizabilities. Using a spherical tensor expansion, both the isotropic and anisotropic components of the C-6 coefficient can be obtained for a set of molecular states. Isotropic C-6 coefficients for the interactions between a pair of transition metals are presented.

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页码：56 / +

页数：2

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