Relativistic potential energy surfaces of XH2 (X=C, Si, Ge, Sn, and Pb) molecules: Coupling of 1A1 and 3B1 states

Abstract

Potential energy surfaces of the 1A1 and 3B1 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.