Publication
Title
Ab initio quantum mechanics of a cluster of and two molecules, together with its dimer and trimer
Author
Abstract
Recent experimental work by Strobel et al. [T.A. Strobel, M. Somayazulu, R.J. Hemley, Phys. Rev. Lett. 103 (2009) 065701] on a molecular solid subjected to high pressures has motivated the present Study. We first investigate a molecular cluster containing one silane molecule plus two H(2) molecules, by ab initio quantum mechanics. Geometrical and electronic structures for the ground state Of Such a cluster are thereby proposed. The di-cluster is next examined, and the coming together of two H(2) molecules is predicted. Finally, the tri-cluster is studied and important aspects of the di-cluster bonding are found to remain largely intact. (C) 2009 Elsevier B.V. All rights reserved.
Language
English
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Publication
Amsterdam : 2010
ISSN
0375-9601
Volume/pages
374:4(2010), p. 580-583
ISI
000274485000016
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 12.07.2012
Last edited 27.10.2017
To cite this reference