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Title:Ab Initio Calculations Of The Ground Electronic States Of The C3-ar And C3-ne Complexes
Author(s):Hsu, Yen-Chu
Contributor(s):Wang, Yi-Jen; Chen, Yi-Ren
Subject(s):Theory and Computation
Abstract:The C$_3$Ar and C$_3$Ne complexes have four large amplitude vibrations. These are the in- and out-of-plane C$_3$ bending motions, and the two van der Waals vibrations. Assignment of the spectra of the complexes is therefore challenging. The ab initio potential energies of their ground electronic states have been calculated at the CCSD(T)/pVQZ level. 46620 points have been computed to describe the four-dimensional potential of C$_3$Ar: $\angle C-C-C$ = 112-179.5$^{\circ}$, r (C-C bond length) = 1.298 \AA, R(C$_3$-Ar) = 3.4-6.0 \AA, $\phi$ (azimuth angle between Ar and the principal axis of C$_3$)=0-180$^{\circ}$, and $\theta$ (colatitude angle) = 0-180$^{\circ}$. For C$_3$Ne, 69190 points have been computed: $\angle C-C-C$=106-179.5$^{\circ}$, r(C-C)= 1.298\AA, R(C$_3$-Ne) = 3.0-7.0 \AA, $\phi$ = 0-180$^{\circ}$, $\theta$ = 0-180$^{\circ}$. Basis set superposition errors have been corrected in the C$_3$-Ne potential energy calculations. Morse type functions and power series were used to fit the calculated points.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Hsu, Y.; Wang, Y.; Chen, Y. AB INITIO CALCULATIONS 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.FC02
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/51034
DOI:10.15278/isms.2014.FC02
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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