Calculation of vibrational HDO energy levels: Analysis of perturbation theory series
| Parent link: | Optics and Spectroscopy Vol. 114, iss. 3.— 2013.— [P. 359-367] |
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| 1. autor: | |
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| Kolejni autorzy: | , |
| Streszczenie: | Title screen Series of the Rayleigh-Schrodinger perturbation theory are analyzed and summated by the example of the HD16O molecule for vibrational energy levels. Particular attention is given to determining the location of singularities-branching points corresponding to the intersection of levels in the complex plane. Numerical analysis demonstrates the divergence of the series for states involved in the Fermi resonance; however, summation by the method of Pade-Hermite approximants makes it possible to reconstruct the levels by coefficients of the series with sufficient accuracy. It is found that resonance-coupled states have common branching points, which leads to the coincidence of series’ coefficients in high orders. Branching points’ characteristics permitting one to obtain a comparatively simple representation of high order corrections are determined. Режим доступа: по договору с организацией-держателем ресурса |
| Wydane: |
2013
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| Seria: | Spectroscopy Of Atoms And Molecules |
| Hasła przedmiotowe: | |
| Dostęp online: | http://dx.doi.org/10.1134/S0030400X13020082 |
| Format: | Elektroniczne Rozdział |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=648020 |
| Streszczenie: | Title screen Series of the Rayleigh-Schrodinger perturbation theory are analyzed and summated by the example of the HD16O molecule for vibrational energy levels. Particular attention is given to determining the location of singularities-branching points corresponding to the intersection of levels in the complex plane. Numerical analysis demonstrates the divergence of the series for states involved in the Fermi resonance; however, summation by the method of Pade-Hermite approximants makes it possible to reconstruct the levels by coefficients of the series with sufficient accuracy. It is found that resonance-coupled states have common branching points, which leads to the coincidence of series’ coefficients in high orders. Branching points’ characteristics permitting one to obtain a comparatively simple representation of high order corrections are determined. Режим доступа: по договору с организацией-держателем ресурса |
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| DOI: | 10.1134/S0030400X13020082 |