APPROXIMATE REPRESENTATION OF THE MOLECULAR ELECTRON-DENSITY - AN APPLICATION TO THE WATER DIMER AND SOLVATED POSITRON

Authors
STRASBURGER K
Citation
K. Strasburger, APPROXIMATE REPRESENTATION OF THE MOLECULAR ELECTRON-DENSITY - AN APPLICATION TO THE WATER DIMER AND SOLVATED POSITRON, Computers & chemistry, 22(1), 1998, pp. 7-12
Citations number
25
Categorie Soggetti
Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Interdisciplinary Applications
Journal title
Computers & chemistry → ACNP
ISSN journal
00978485
Volume
22
Issue
1
Year of publication
1998
Pages
7 - 12
Database
ISI
SICI code
0097-8485(1998)22:1<7:AROTME>2.0.ZU;2-5
Abstract
A method for construction; of an approximate representation of the mol ecular electron density based on the multicentre multipole expansion a nd conserving the local multipole moments is proposed. It has been use d for description of the electrostatic component of the interaction en ergy in the water dimer and for the positron trapped among three, four , six and eight hydrogen fluoride molecules. Results have been compare d with ab initio calculations. (C) 1998 Elsevier Science Ltd. All righ ts reserved.