Relativistic pseudo Renner effect of (3Π + 1Σ+) × π type in linear triatomic molecules

Abstract

We present here two-electronic model, which describes singlet–triplet interaction of electronic terms 1Σ+ and 3Π in the linear triatomic molecules. Our analysis takes into account spin-orbital coupling terms in ab initio form of Breit-Pauli operator and uses symmetry properties of electronic Hamiltonian. It is shown that the symmetry operators of electronic Hamiltonian include both space operators and matrix operators.In our analysis we take into account only deformation π-modes. Resulting 7 × 7 vibronic matrix describes really relativistic pseudo Renner effect (3Π + 1Σ+) × π. Eigenvalues of vibronic matrix (i.e. potential energy surfaces) have axial symmetry.