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

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,...

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Veröffentlicht in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2010-12, Vol.82 (6), Article 062520
Hauptverfasser: Li, Arvin Huang-Te, Chao, Sheng D., Chang, Chien-Cheng
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Sprache:eng
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