Determination of a silane intermolecular force field potential model from an ab initio calculation

Journal Article · Wed Dec 15 04:00:00 EST 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.82.062520· OSTI ID:21528879

Li, Arvin Huang-Te; Chao, Sheng D; Chang, Chien-Cheng ^[1]

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1. 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, Journal Name: Physical Review. A Journal Issue: 6 Vol. 82; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ADDITIVES
APPROXIMATIONS
ATOMS
CALCULATION METHODS
CORRELATIONS
DIMERS
ELECTRONEGATIVITY
ELEMENTS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INTERMOLECULAR FORCES
MOLECULES
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PERTURBATION THEORY
POTENTIALS
SEMIMETALS
SILANES
SILICON
SILICON COMPOUNDS
SIMULATION
VALENCE