A simple method for calculating dispersion coefficients for isolated and condensed-phase species

被引：46

作者：

Pellenq, RJM ^{[1
]}

Nicholson, D

机构：

[1] CNRS, Ctr Rech Mat Divisee, F-45071 Orleans 02, France

[2] Univ Orleans, F-45071 Orleans 02, France

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

MOLECULAR PHYSICS | 1998年 / 95卷 / 03期

关键词：

D O I：

10.1080/00268979809483189

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：

A simple method is developed for the derivation of two-body and three-body dispersion coefficients For isolated and in-crystal atoms from a knowledge of their dipole polarizability and effective number of electrons. The method is checked by comparison with a large body of published theoretical results.

引用

页码：549 / 570

页数：22

共 43 条

[1] van der Waals interactions in density-functional theory [J].

Andersson, Y ;

Langreth, DC ;

Lundqvist, BI .

PHYSICAL REVIEW LETTERS, 1996, 76 (01) :102-105

[2]

[Anonymous], INTERMOLECULAR INTER

[3] MANY-BODY INTERACTIONS IN RARE-GASES - KRYPTON AND XENON [J].

BARKER, JA .

PHYSICAL REVIEW LETTERS, 1986, 57 (02) :230-233

[4] MULTIPOLAR EXPANSION FOR NON-ADDITIVE THIRD-ORDER INTERACTION ENERGY OF 3 ATOMS [J].

BELL, RJ .

JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1970, 3 (06) :751-&

[5]

Buckingham A. D., 1967, ADV CHEM PHYS, V12, P107, DOI DOI 10.1002/9780470143582.CH2

[6] THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].

BUCKINGHAM, AD ;

FOWLER, PW ;

HUTSON, JM .

CHEMICAL REVIEWS, 1988, 88 (06) :963-988

[7] A USER'S GUIDE TO POLARISABILITIES AND DISPERSION COEFFICIENTS FOR IONS IN CRYSTALS [J].

Fowler, P. W. .

MOLECULAR SIMULATION, 1990, 4 (05) :313-330

[8] IN-CRYSTAL POLARIZABILITY OF O2- [J].

FOWLER, PW ;

MADDEN, PA .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (12) :2581-2585

[9] IN-CRYSTAL IONIC POLARIZABILITIES DERIVED BY COMBINING EXPERIMENTAL AND ABINITIO RESULTS [J].

FOWLER, PW ;

PYPER, NC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1985, 398 (1815) :377-393

[10] DIPOLE QUADRUPOLE DISPERSION COEFFICIENTS FOR IONS IN CRYSTALS [J].

FOWLER, PW ;

PYPER, NC .

MOLECULAR PHYSICS, 1986, 59 (02) :317-326

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