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Title:Ab Initio And Empirical Studies Of Electronically Excited States Of Phosphorous Mononitride (pn) And Its Rovibronic Spectroscopy
Author(s):Semenov, Mikhail
Contributor(s):Tennyson, Jonathan; Yurchenko, Sergei N.; El-Kork, Nayla
Abstract:We report an \textit{ab initio} study on the rovibronic spectroscopy of the open-shell diatomic molecule phosphorous mononitride, PN. The study considers nine lowest electronic states, X$^{1}\Sigma^{+}$, A$^{1}\Pi$, C$^{1}\Sigma^{-}$, D$^{1}\Delta$, E$^{1}\Sigma^{-}$, a$^{3}\Sigma^{+}$, b$^{3}\Pi$, d$^{3}\Delta$ and e$^{3}\Sigma^{-}$, using high level electronic structure theory and accurate nuclear motion calculations. Using the \textit{ab initio} data for bond lengths ranging from 1 to 3.16\AA, we compute 9 potential energy, 9 spin-orbit coupling, 7 electronic angular momentum coupling, 9 electric dipole moments, and 9 transition dipole moment curves. The Duo nuclear motion program \footnote{S.~N. Yurchenko, L.~Lodi, J.~Tennyson, A.~V. Stolyarov, \emph{Comput. Phys. Commun.}, 2016, \textbf{202}, 262 -- 275; see \textit{}.} is used to solve the coupled nuclear motion Schr\"{o}dinger equations for these nine electronic states. The spectra of $^{31}$P$^{14}$N simulated for different temperatures are compared with several available high-resolution experimental studies. Lifetimes are calculated for all states and reported here with comparison to previous results in the literature. We then produce a separate line list for the X$^{1}\Sigma^{+}$, A$^{1}\Pi$, E${1}\Sigma^{-}$ states, with the potential energy functions and some couplings being fitted the experimental energy values inverted using the MARVEL procedure.
Issue Date:2021-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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