Ab Initio Calculations Of The Ground Electronic States Of The C3-ar And C3-ne Complexes

Hsu, Yen-Chu

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https://hdl.handle.net/2142/51034 Copy

Description

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

Issue Date

2014-06-20

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51034

DOI

https://doi.org/10.15278/isms.2014.FC02

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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