Vibrational Level Structures Of The Ground Electronic States Of The C3-ar And C3-ne Complexes

Hsu, Yen-Chu

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https://hdl.handle.net/2142/51040 Copy

Description

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

Issue Date

2014-06-20

Keyword(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."

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51040

DOI

https://doi.org/10.15278/isms.2014.FC03

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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