Parameters for scaling the correlation energy of the bonds Si-H, P-H, S-H, and Cl-H and application to the reaction of silyl radical with silane

Mark S. Gordon, Kiet A. Nguyen, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

Abstract

Scale factors are determined for scaling all the correlation energy in Møller-Plesset perturbation theory calculations on third-period elements bonded to H. We consider 10 different basis sets and both second- and fourth-order perturbation theory for each bond type. We find p functions are needed on H for reliable scaling. The scale factors for Si-H bonds are used for MP-SAC2 and MP-SAC4 calculations of the classical barrier height for the hydrogen-atom-transfer reaction of SiH3 with SiH4.

Original languageEnglish (US)
Pages (from-to)7356-7358
Number of pages3
JournalJournal of Physical Chemistry
Volume93
Issue number21
StatePublished - Dec 1 1989

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