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Title: Variational calculations of rotational-vibrational energies of CH{sub 4} and isotopomers using an adjusted ab initio potential

Abstract

The authors report variational calculations of vibrational energies of CH{sub 4}, CH{sub 3}D, CH{sub 2}D{sub 2}, CHD{sub 3}, and CD{sub 4} using the code Multimode and the ab initio force field of Lee and co-workers [Lee, T.J.; Martin, J.M.L.; Taylor, P.R.--J.Chem.Phys. 1995, 102, 254], re-expressed using Morse variables in the stretch displacements. Comparisons are made with experimental energies for CH{sub 4} with this potential, and then small adjustments are made to the potential to improve agreement with experiment for CH{sub 4}. Calculations for the isotopomers are done using the adjusted potential and compared with experiment. Additional vibrational energies and assignments not reported experimentally are also given for CH{sub 4} and the isotopomers. Exact rotational-vibrational energies of CH{sub 4} are also reported for J = 1.

Authors:
;
Publication Date:
Research Org.:
Emory Univ., Atlanta, GA (US)
OSTI Identifier:
20026893
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 104; Journal Issue: 11; Other Information: PBD: 23 Mar 2000; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
03 NATURAL GAS; METHANE; DEUTERIUM COMPOUNDS; SPECTROSCOPY; HAMILTONIANS; VIBRATIONAL STATES; ROTATION-VIBRATION MODEL

Citation Formats

Carter, S, and Bowman, J M. Variational calculations of rotational-vibrational energies of CH{sub 4} and isotopomers using an adjusted ab initio potential. United States: N. p., 2000. Web. doi:10.1021/jp991723b.
Carter, S, & Bowman, J M. Variational calculations of rotational-vibrational energies of CH{sub 4} and isotopomers using an adjusted ab initio potential. United States. https://doi.org/10.1021/jp991723b
Carter, S, and Bowman, J M. Thu . "Variational calculations of rotational-vibrational energies of CH{sub 4} and isotopomers using an adjusted ab initio potential". United States. https://doi.org/10.1021/jp991723b.
@article{osti_20026893,
title = {Variational calculations of rotational-vibrational energies of CH{sub 4} and isotopomers using an adjusted ab initio potential},
author = {Carter, S and Bowman, J M},
abstractNote = {The authors report variational calculations of vibrational energies of CH{sub 4}, CH{sub 3}D, CH{sub 2}D{sub 2}, CHD{sub 3}, and CD{sub 4} using the code Multimode and the ab initio force field of Lee and co-workers [Lee, T.J.; Martin, J.M.L.; Taylor, P.R.--J.Chem.Phys. 1995, 102, 254], re-expressed using Morse variables in the stretch displacements. Comparisons are made with experimental energies for CH{sub 4} with this potential, and then small adjustments are made to the potential to improve agreement with experiment for CH{sub 4}. Calculations for the isotopomers are done using the adjusted potential and compared with experiment. Additional vibrational energies and assignments not reported experimentally are also given for CH{sub 4} and the isotopomers. Exact rotational-vibrational energies of CH{sub 4} are also reported for J = 1.},
doi = {10.1021/jp991723b},
url = {https://www.osti.gov/biblio/20026893}, journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
issn = {1089-5639},
number = 11,
volume = 104,
place = {United States},
year = {2000},
month = {3}
}