A Theoretical Ro-vibrational Line List Of H2cs Using A New Approach To Construct The Exact Kinetic Energy Operator
Mellor, Thomas
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5752.pdf
TF08_5752.pdf
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https://hdl.handle.net/2142/111544
Description
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.
Issue Date
2021-06-22
Keyword(s)
Linelists
Date of Ingest
2021-09-24T21:09:59Z
2022-01-21T16:08:37Z
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.
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5752.pdf
TF08_5752.pdf
