A theoretical treatment of thea 3Σ1+ →X1Σ0++ spin‐forbidden dipole‐allowed radiative transition in NO+

摘要: The radiative lifetime of the spin‐forbidden dipole‐allowed transition a 3Σ1+ →X1Σ0++is determined using ab initio electronic structure techniques. This acquires intensity as a result spin–orbit induced perturbations, a 3Σ+1∼1Π1 and X1Σ0++∼3Π0+ where notation is meant to imply that a 3Σ+1 X1Σ0++ states are perturbed by all indicated symmetry in given configuration state function (CSF) space. A near degeneracy A 1Π a 3Σ+ potential energy curves necessitates use quasidegenerate perturbation theory when treating interaction. nonrelativistic (zeroth order CI), relativistic (first perturbed), wave functions expanded CSF spaces dimension 0.5–1.4×106. To our knowledge, this represents first treatment interaction within full microscopic Breit–Pauli approximation space greater than 1 million CSFs. lifetimes (τv) transitions (a 3Σ+,v)→X 1Σ+ were found ...