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Title:A Theoretical Ro-vibrational Line List Of H2cs Using A New Approach To Construct The Exact Kinetic Energy Operator
Author(s):Mellor, Thomas
Contributor(s):Yurchenko, Sergei N.
Subject(s):Linelists
Abstract:A procedure to generate the exact kinetic energy operator in valence coordinates, based on S{\o}rensen's method for constructing non-rigid Hamiltonians, is presented. This method is currently being applied to the thioformaldehyde (H$_{2}$CS) molecule, where the TROVE program is used to compute ro-vibrational energy levels and transition intensities. Moreover, the \textit{ab initio} PES is refined with the MARVEL approach. The exact kinetic energy operator itself is produced using the symbolic computation program \textit{Mathematica} and acts as TROVE input.
Issue Date:2021-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111544
Date Available in IDEALS:2021-09-24


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