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 language | English (US) |
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Pages (from-to) | 7356-7358 |
Number of pages | 3 |
Journal | Journal of Physical Chemistry |
Volume | 93 |
Issue number | 21 |
State | Published - Dec 1 1989 |