Rovibronic spectroscopy of PN from first principles.

ABSTRACT: We report an ab initio study on the rovibronic spectroscopy of the closed-shell diatomic molecule phosphorous mononitride, PN. The study considers the nine lowest electronic states, X ¹Σ⁺, A ¹Π, C ¹Σ^-, D ¹Δ, E ¹Σ^-, a ³Σ⁺, b ³Π, d ³Δ and e ³Σ^- using high level electronic structure theory and accurate nuclear motion calculations. The ab initio data cover 9 potential energy, 14 spin-orbit coupling, 7 electronic angular momentum coupling, 9 electric dipole moment and 8 transition dipole moment curves. The Duo nuclear motion program is used to solve the coupled nuclear motion Schrödinger equations for these nine electronic states

SUBMITTER: Semenov M 

PROVIDER: S-EPMC8494269 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature