Ab Initio And Empirical Studies Of Electronically Excited States Of Phosphorous Mononitride (pn) And Its Rovibronic Spectroscopy

Semenov, Mikhail

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https://hdl.handle.net/2142/111289 Copy

Description

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

Issue Date

2021-06-22

Keyword(s)

Linelists

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{https://github.com/exomol}.} 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."

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111289

DOI

10.15278/isms.2021.TF06

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