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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.
Subject(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.
Issue Date:2014-06-16
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Fiol, J.; Zarco, M.; Rozas, G.; Maceira, P.; Lamagna, A.; Knoblauch, P.; Kaúl, E.; Guozden, T.; Fregenal, D.E.; Fainstein, P.D.; Cortizo, E.; Fuhr, J.D. CALCULATION OF ANHARMONICITIES IN OVERTONE MODES AND SMALL-CLUSTER SHIFTS OF SPHERICAL-TOP MOLECULES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.MG13
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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