Determination of a silane intermolecular force field potential model from an ab initio calculation
- Institute of Applied Mechanics, National Taiwan University, Taipei 10617, Taiwan (China)
Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.
- OSTI ID:
- 21528879
- Journal Information:
- Physical Review. A, Vol. 82, Issue 6; Other Information: DOI: 10.1103/PhysRevA.82.062520; (c) 2010 American Institute of Physics; ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ADDITIVES
ATOMS
CORRELATIONS
DIMERS
ELECTRONEGATIVITY
HARTREE-FOCK METHOD
INTERMOLECULAR FORCES
MOLECULES
PERTURBATION THEORY
POTENTIALS
SILANES
SILICON
SIMULATION
VALENCE
APPROXIMATIONS
CALCULATION METHODS
ELEMENTS
HYDRIDES
HYDROGEN COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
SEMIMETALS
SILICON COMPOUNDS