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)|
|Number of pages||3|
|Journal||Journal of Physical Chemistry|
|State||Published - Dec 1 1989|