Calculation of vibrational HDO energy levels: Analysis of perturbation theory series = Вычисление колебательных уровней энергии HDO. Анализ рядов теории возмущений / A. D. Bykov, K. V. Kalinin, A. N. Duchko
Уровень набора: Optics and SpectroscopyЯзык: английский ; резюме, eng.Серия: Spectroscopy Of Atoms And MoleculesРезюме или реферат: 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..Примечания о наличии в документе библиографии/указателя: [References: p. 367 (11 tit.)].Аудитория: .Тематика: электронный ресурс | труды учёных ТПУ Ресурсы он-лайн:Щелкните здесь для доступа в онлайнTitle screen
[References: p. 367 (11 tit.)]
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.
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