The Three-dimensional Potential Energy Surface Of Ar-co

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https://hdl.handle.net/2142/50847

Title: The Three-dimensional Potential Energy Surface Of Ar-co
Author(s): Sumiyoshi, Yoshihiro
Contributor(s): Endo, Yasuki
Issue Date: 2014-06-20
Keyword(s): Theory and Computation
Abstract: A three-dimensional intermolecular potential energy surface of the Ar-CO complex has been determined by utilizing previously reported spectroscopic data, where 971 transition frequencies by microwave, millimeter-wave, submillimeter-wave, and IR spectroscopy were reproduced simultaneously within experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was used to calculate vibration-rotation energies. The three-dimensional potential energy surface by {\it ab initio} calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory were parameterized by a model function consisting of 46 potential parameters and they were used as initial values in the least-squares analysis. In total 20 potential parameters were optimized to reproduce all the experimental data.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: text
Language: English
Permalink: http://hdl.handle.net/2142/50847
DOI: https://doi.org/10.15278/isms.2014.FC01
Copyright and License Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/