Title
Ab initio quantum mechanics of a cluster of <tex>$SiH_{4}$</tex> and two <tex>$H_{2}$</tex> molecules, together with its dimer and trimer Ab initio quantum mechanics of a cluster of <tex>$SiH_{4}$</tex> and two <tex>$H_{2}$</tex> molecules, together with its dimer and trimer
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Source (journal)
Physics letters: A. - Amsterdam, 1967, currens
Volume/pages
374(2010) :4 , p. 580-583
ISSN
0375-9601
ISI
000274485000016
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/a9a99e/9352198.pdf
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