ExoMol molecular line lists XII: Line Lists for 8 isotopologues of CS

Comprehensive vibration-rotation line lists for eight isotopologues of carbon monosulphide (CS) (\(^{12}\)C\(^{32}\)S, \(^{12}\)C\(^{33}\)S, \(^{12}\)C\(^{34}\)S, \(^{12}\)C\(^{36}\)S, \(^{13}\)C\(^{32}\)S, \(^{13}\)C\(^{33}\)S, \(^{13}\)C\(^{34}\)S, \(^{13}\)C\(^{36}\)S) in their ground electronic...

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Veröffentlicht in:arXiv.org 2015-07
Hauptverfasser: Paulose, Geethu, Barton, Emma J, Yurchenko, Sergei N, Tennyson, Jonathan
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Sprache:eng
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Zusammenfassung:Comprehensive vibration-rotation line lists for eight isotopologues of carbon monosulphide (CS) (\(^{12}\)C\(^{32}\)S, \(^{12}\)C\(^{33}\)S, \(^{12}\)C\(^{34}\)S, \(^{12}\)C\(^{36}\)S, \(^{13}\)C\(^{32}\)S, \(^{13}\)C\(^{33}\)S, \(^{13}\)C\(^{34}\)S, \(^{13}\)C\(^{36}\)S) in their ground electronic states are calculated. These line lists are suitable for temperatures up to 3000 K. A spectroscopically-determined potential energy curve (PEC) and dipole moment curve (DMC) are taken from literature. This PEC is adapted to suit our method prior to the computation of ro-vibrational energies. The calculated energies are then substituted by experimental energies, where available, to improve the accuracy of the line lists. The {\it ab initio} DMC is used without refinement to generate Einstein A coefficients. Full line lists of vibration-rotation transitions and partition functions are made available in an electronic form as supporting information to this paper and at \url{www.exomol.com}.
ISSN:2331-8422
DOI:10.48550/arxiv.1507.01275