Relativistic Renner Effect 4Π × π

Abstract

The paper considers the relativistic Renner effect 4Π × π, which occurs in linear triatomic molecules containing heavy atoms. The vibronic matrix is calculated in the three-electron model. The electronic Hamiltonian is expanded in a Taylor series in π-modes taking into account the terms of the main, first, and second orders. To calculate nonzero elements in the vibronic matrix, group selection rules and vibronic symmetry operators are used to minimize the number of independent parameters in the vibronic matrix. The vibronic matrix has a dimension of 8 × 8 and its eigenvalues (potential surfaces) can be calculated only by numerical methods.