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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https://hdl.handle.net/2142/111544 Copy

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

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111544

DOI

10.15278/isms.2021.TF08

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