TY - JOUR
T1 - Rovibronic spectroscopy of PN from first principles
AU - Semenov, Mikhail
AU - El-Kork, Nayla
AU - Yurchenko, Sergei N.
AU - Tennyson, Jonathan
N1 - Funding Information:
The authors thank Alec Owens for helpful discussions during this project. This work was supported by UK STFC under grant ST/R000476/1. This work made use of the STFC DiRAC HPC facility supported by BIS National E-infrastructure capital grant ST/J005673/1 and STFC grants ST/H008586/1 and ST/ K00333X/1. We thank the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation programme through Advance Grant number 883830. We also want to thank Moscow Witte University for sponsoring the fellowship enabling this research. This work is additionally supported by Khalifa University of Science and Technology under Award No. CIRA-2019-054. Khalifa University High power computer was used for the completion of this work.
Publisher Copyright:
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PY - 2021/10/14
Y1 - 2021/10/14
N2 - 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 and to simulate rovibronic absorption spectra of 31P14N for different temperatures, which are compared to available spectroscopic studies. Lifetimes for all states are calculated and compared to previous results from the literature. The calculated lifetime of the A1Π state shows good agreement with an experimental value from the literature, which is an important quality indicator for the ab initio A-X transition dipole moment.
AB - 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 and to simulate rovibronic absorption spectra of 31P14N for different temperatures, which are compared to available spectroscopic studies. Lifetimes for all states are calculated and compared to previous results from the literature. The calculated lifetime of the A1Π state shows good agreement with an experimental value from the literature, which is an important quality indicator for the ab initio A-X transition dipole moment.
UR - http://www.scopus.com/inward/record.url?scp=85117095026&partnerID=8YFLogxK
U2 - 10.1039/d1cp02537f
DO - 10.1039/d1cp02537f
M3 - Article
AN - SCOPUS:85117095026
SN - 1463-9076
VL - 23
SP - 22057
EP - 22066
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 38
ER -