Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-1996

Journal or Book Title

Journal of Chemical Physics

Volume

104

Issue

20

First Page

7988

Last Page

7996

DOI

10.1063/1.471515

Abstract

Potential energy surfaces of the 1 A 1 and 3 B 1 states for XH2 molecules (X=C, Si, Ge, Sn, Pb) are investigated with ab initio full valence multiconfigurational self‐consistent field wave functions, using effective core potentials. Spin–orbit coupling is also calculated to construct relativistic potential energy surfaces. The relativistic potential energy surfaces are compared with the adiabatic nonrelativistic potentials. Simple one dimensional Landau–Zener transition probabilities are calculated at the minimum energy crossing points of XH2 molecules to estimate the intersystem crossing probability.

Comments

The following article appeared in Journal of Chemical Physics 104 (1996): 7988, and may be found at 10.1063/1.471515.

Rights

Copyright 1996American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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