Ab initio quantum mechanics of a cluster of SiH4 and two H2 molecules, together with its dimer and trimer |
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Authors: | G Forte NH March R Pucci |
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Institution: | a Dipartimento di Scienze Chimiche, Facoltà di Farmacia, Università di Catania, Viale A. Doria, 6, I-95126 Catania, Italy b Dipartimento di Fisica e Astronomia, Università di Catania, Via S. Sofia, 64, I-95123 Catania, Italy c Scuola Superiore di Catania, Via S. Nullo, 5/i, I-95123 Catania, Italy d CNISM, UdR Catania, Italy e INFN, Sez. Catania, Italy f Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium g Oxford University, Oxford, UK |
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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 H2 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 H2 molecules is predicted. Finally, the tri-cluster is studied and important aspects of the di-cluster bonding are found to remain largely intact. |
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Keywords: | Hartree-Fock plus MP2 Ground state geometry Di- and tri-clusters |
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