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Ab initio quantum mechanics of a cluster of and two molecules, together with its dimer and trimer
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| Abstract |
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| 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. | | |
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English
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Physics letters: A. - Amsterdam, 1967, currens | |
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Amsterdam : 2010
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0375-9601
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374:4(2010), p. 580-583
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000274485000016
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