Theoretical prediction of the radiative lifetimes of the two lowest excited electronic states of TeO

Abstract

Spin-perturbed wavefunctions have been evaluated for the three lowest-electronic states of TeO using the spin-orbit coupling Hamiltonian in conjunction with MRD-CI wavefunctions as the zeroth-order basis. The radiative lifetimes of the a2( 1Δ) and b0 + ( 1Σ +) states have been determined and comparison is made with available experimental data. The transition moment ratio μ ∥μ is found to agree very well with the reported experimental value for this quantity. The fact that the perpendicular transition moment is somewhat larger than the parallel one in this case is itself a rather distinctive feature of this molecule's spectrum. The calculated value of the energy of the b0 +-X0 + ( 3Σ 0 −) transition is found to be in very good agreement with the corresponding experimental value, differing from it by less than 3%. Also, the computed radiative lifetime of the b0 + state is in satisfactory agreement with the experimental value. The zero-field splitting computed on the basis of the spin-orbit coupling mechanism alone underestimates the corresponding experimental result.