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Title:Vibrational Level Structures Of The Ground Electronic States Of The C3-ar And C3-ne Complexes
Author(s):Hsu, Yen-Chu
Contributor(s):Chen, Yi-Ren
Subject(s):Theory and Computation
Abstract:The Heidelberg multiconfiguration time-dependent Hartree package\footnote {G.A. Worth, M.H. Beck, A. J\"{a}ckle, H.-D. Meyer, F. Otto, M. Brill, and O. Vendrell, The MCTDH package, version 8.4, Heidelberg University, Heidelberg, Germany, 2011.} was used to calculate the vibrational level structures of the ground electronic states of the C$_3$-Ar and C$_3$-Ne complexes. The previously reported 4-D ab initio potentials were converted to 6-D potentials by adding the potential energies of the C-C symmetric and antisymmetric stretching vibrations of C$_3$. They were subsequently transformed from internal coordinates to Jacobi coordinates. The kinetic-energy operators were taken from Yang and K\"{u}hn\footnote{Y. Yang and O. K\"{u}hn, Mol. Phys. \bf{106}, 2445(2008)}. Preliminary results show that large amplitude motions occur in five coordinates: C-C-C bond angle, out-of-plane tilt angle, van der Waals stretch, van der Waals bend and one of the C-C bonds.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Hsu, Y.; Chen, Y. VIBRATIONAL LEVEL STRUCTURES OF THE GROUND ELECTRONIC STATES OF THE C3-Ar and C3-Ne COMPLEXES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FC03
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51040
DOI:10.15278/isms.2014.FC03
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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