University of Illinois Urbana-Champaign

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
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
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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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY