Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Matsunaga, Nikita; Koseki, Shiro; and Gordon, Mark S., "Relativistic Potential Energy Surfaces of XH2 (X=C, Si, Ge, Sn, and Pb) Molecules: Coupling of 1 A 1 and 3 B 1 States" (1996). Chemistry Publications. 289.