A topographical study of bonding in the PP and SiP hydrides

Hydrogen-bridged structures are well known in H 4Si 2 and H 2Si 2 systems but none have thus far been reported for molecules with H 2P 2, H 3SiP, and HSiP stoichiometries. We have addressed this issue by using the B3LYP/6-31+G(d,p) approach to find such stable structures. Final geometries were optim...

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Bibliographic Details
Published in:Chemical physics 2005-08, Vol.315 (1), p.59-64
Main Author: Chesnut, D.B.
Format: Article
Language:English
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Summary:Hydrogen-bridged structures are well known in H 4Si 2 and H 2Si 2 systems but none have thus far been reported for molecules with H 2P 2, H 3SiP, and HSiP stoichiometries. We have addressed this issue by using the B3LYP/6-31+G(d,p) approach to find such stable structures. Final geometries were optimized at the CCSD(T)/cc-pvtz level for energies and were used for ELF and AIM analyses based on B3LYP/6-31+G(d,p) Kohn–Sham wavefunctions. In the case of HSiP a bridged structure with the hydrogen closer to phosphorus is found to be lower in energy than the linear HSiP molecules by some 10.2 kcal/mol. No other hydrogen bridged structures were encountered.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2005.04.003