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The Journal of Chemical Physics
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Article . 2015 . Peer-reviewed
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The Journal of Chemical Physics
Article . 2014 . Peer-reviewed
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A study of the bending motion in tetratomic molecules by the algebraic operator expansion method

Authors: Larese, Danielle; Caprio, Mark A.; Pérez Bernal, Francisco; Iachello, F.;

A study of the bending motion in tetratomic molecules by the algebraic operator expansion method

Abstract

We study the bending motion in the tetratomic molecules C2H2 (\documentclass[12pt]{minimal}\begin{document}$\tilde{X}$\end{document}X̃ \documentclass[12pt]{minimal}\begin{document}$^1 \Sigma _g^+$\end{document}Σg+1), C2H2 (\documentclass[12pt]{minimal}\begin{document}$\tilde{A}$\end{document}Ã 1Au) trans-S1, C2H2 (\documentclass[12pt]{minimal}\begin{document}$\tilde{A}$\end{document}Ã 1A2) cis-S1, and \documentclass[12pt]{minimal}\begin{document}$\tilde{X}$\end{document}X̃ 1A1 H2CO. We show that the algebraic operator expansion method with only linear terms comprised of the basic operators is able to describe the main features of the level energies in these molecules in terms of two (linear) or three (trans-bent, cis-bent, and branched) parameters. By including quadratic terms, the rms deviation in comparison with experiment goes down to typically ∼10 cm−1 over the entire range of energy 0–6000 cm−1. We determine the parameters by fitting the available data, and from these parameters we construct the algebraic potential functions. Our results are of particular interest in high-energy regions where spectra are very congested and conventional methods, force-field expansions or Dunham-expansions plus perturbations, are difficult to apply.

Country
Spain
Keywords

Tetratomic molecules, Moléculas tetratomic

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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