Ab initiopotential energy surfaces for SiH+2
- 1 September 1986
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 59 (1) , 141-150
- https://doi.org/10.1080/00268978600101961
Abstract
Potential surfaces for the ion SiH+ 2 have been calculated by an ab initio configuration interaction method. Contour diagrams are presented for the [Xtilde] 2 A 1 and à 2 B 1 surfaces and show that in each case the entrance valley is separated from the equilibrium configuration by a substantial energy barrier. For collinear geometries, however, there is only a very small activation barrier in addition to the endothermicity for the reaction Bending and stretching potential energy curves are presented for the [Xtilde] 2 A 1 and à 2 B 1 states.Keywords
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