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Issue 20, 2007
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Adiabatic and non-adiabatic corrections to rovibrational energies of diatomic molecules: variational calculations with experimental accuracy

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Abstract

Using the variational technique, eigensolutions of the radial Herman-Asgharian equation accounting for non-adiabatic terms are determined within the experimental accuracy of the high-resolution spectroscopy. This method, which is independent of the algebraic and numerical approaches currently used in the literature for a “direct-potential-fit” of diatomic rovibrational spectra, is shown to be useful for validation of available calculations and for resolving some controversial issues. Comparative discussions are reported in this paper for a dozen diatomic molecules.

Graphical abstract: Adiabatic and non-adiabatic corrections to rovibrational energies of diatomic molecules: variational calculations with experimental accuracy

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Publication details

The article was received on 03 Jan 2007, accepted on 15 Mar 2007 and first published on 03 Apr 2007


Article type: Paper
DOI: 10.1039/B700044H
Citation: Phys. Chem. Chem. Phys., 2007,9, 2538-2548
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    Adiabatic and non-adiabatic corrections to rovibrational energies of diatomic molecules: variational calculations with experimental accuracy

    M. Rey and Vl. G. Tyuterev, Phys. Chem. Chem. Phys., 2007, 9, 2538
    DOI: 10.1039/B700044H

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