The ExoMol project: Software for computing large molecular line lists

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• 作者：Jonathan Tennyson and Sergei N. Yurchenko
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：January 15, 2017
• 年：2017
• 卷：117
• 期：2
• 页码：92-103
• 全文大小：936K
• ISSN：1097-461X

文摘

The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: Duo which computed vibronic spectra for diatomics, DVR3D which computes rotation-vibration spectra for triatomics, and TROVE which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé g-factors by Duo and the calculation of resonance states by DVR3D. Significant algorithmic improvements are reported for both DVR3D and TROVE. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.