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Title:Theoretical Study Of The Vibrational Spectroscopy Of The Ethyl Radical
Author(s):Tabor, Daniel P.
Contributor(s):Sibert, Edwin
Subject(s):Theory and Computation
Abstract:The rich spectroscopy of the ethyl radical has attracted the attention of several experimental and theoretical investigations. Its molecular spectrum contains signatures of hyperconjugation, torsion-inversion coupling, and Fermi coupling. We present a full-dimensional theoretical treatment of this vibrational problem using a combination of Van Vleck perturbation theory and variational approaches to further explore these effects. A CCSD(T)/cc-pVTZ potential energy surface and a numerical computation of the kinetic energy operator are employed to construct the Hamiltonian. Our calculations use coordinates that exploit the system's $G_{12}$ PI symmetry to produce compact expressions for the potential energy. This symmetry also allows for a simplified evaluation of the Hamiltonian and greatly reduces the cost of diagonalization. For this talk we illustrate the Van Vleck treatment of the vibrational modes in the ethyl radical and how such a treatment accelerates basis set convergence of the resulting eigenvalues.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Tabor, D.P.; Sibert, E. THEORETICAL STUDY OF THE VIBRATIONAL SPECTROSCOPY OF THE ETHYL RADICAL. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FC04
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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