A simple damping function for the three-atom dispersion energy

Citation
Ti. Sachse et al., A simple damping function for the three-atom dispersion energy, CHEM P LETT, 317(3-5), 2000, pp. 346-350
Citations number
14
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
317
Issue
3-5
Year of publication
2000
Pages
346 - 350
Database
ISI
SICI code
0009-2614(20000204)317:3-5<346:ASDFFT>2.0.ZU;2-G
Abstract
PL Simple procedure is used to construct the damping functions for extendin g the Axilrod-Teller-Muto triple dipole dispersion energy for arbitrary thr ee-atom systems to smaller distances. The new damping functions incorporate the Tang-Toennies two-body damping functions at the appropriate united ato m limits. The accuracy of the damping function is illustrated by comparing with ab initio and third-order perturbation calculations of the H-3 three-b ody polarization energy. (C) 2000 Elsevier Science B.V. All rights reserved .