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Calculation Of Anharmonicities In Overtone Modes And Small-cluster Shifts Of Spherical-top Molecules
Fiol, Juan
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https://hdl.handle.net/2142/50941
Description
- Title
- Calculation Of Anharmonicities In Overtone Modes And Small-cluster Shifts Of Spherical-top Molecules
- Author(s)
- Fiol, Juan
- Contributor(s)
- Zarco, Martín
- Rozas, Guillermo
- Maceira, Pablo
- Lamagna, Alberto
- Knoblauch, Pablo
- Kaúl, Enrique
- Guozden, Tomás
- Fregenal, Daniel E
- Fainstein, Pablo D.
- Cortizo, Eduardo
- Fuhr, Javier D.
- Issue Date
- 2014-06-16
- Keyword(s)
- Small molecules
- Date of Ingest
- 2014-09-17T16:55:33Z
- 2015-04-14T18:38:27Z
- Abstract
- Harmonic and anharmonic vibrational self-consistent field (VSCF) calculations were employed to investigate the fundamental and overtone modes of $\mathrm{SF}_{6}$ molecules. Determination of the Potential Energy Surface (PES) on a multidimensional grid of more than 65000 nodes was performed, and a system of 1D coupled-equations was solved. Corrections to the harmonic approximation for the frequencies of the fundamental modes and their overtones were obtained. Ab-initio calculations to the interaction potential between two molecules as a function of their position and orientation, and the corresponding energies for dimer formation, have been computed. Finally, the effect of dimerization on the molecular frequencies is investigated.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- English
- Permalink
- http://hdl.handle.net/2142/50941
- DOI
- https://doi.org/10.15278/isms.2014.MG13
- 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/
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