Calculation Of Anharmonicities In Overtone Modes And Small-cluster Shifts Of Spherical-top Molecules

Fiol, Juan

Permalink

https://hdl.handle.net/2142/50941 Copy

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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