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Hypoflorous acid (HOF): A molecule with a rare (1,-2,-1) vibrational resonance and (8,3,2) polyad structure revealed by Padé-Hermite resummation of divergent Rayleigh-Schrödinger perturbation theory seriesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 4 июня 2021 г.
- Авторы: Krasnoshchekov Sergey V., Egor O.Dobrolyubov, Xuanhao Chang
- Журнал: Journal of Quantitative Spectroscopy and Radiative Transfer
- Том: 268
- Год издания: 2021
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Первая страница: 107620-1
- Последняя страница: 107620-15
- Номер статьи: 107620
- DOI: 10.1016/j.jqsrt.2021.107620
- Аннотация: A quantitative study of the vibrational resonance phenomena of the HOF (hypoflorous acid) molecule for over 100 its lower vibrational energy levels was carried out using resummation techniques of the Rayleigh-Schrödinger perturbation theory (RSPT) divergent series. Anharmonic vibrational states of HOF were calculated by the matrix configuration interaction (VCI) method, the second-order Van Vleck operator perturbation theory (CVPT2), and the high-order RSPT series. CVPT2 predicts a weak Fermi resonance (0,1,–2) and a medium second-order resonance (1,–2,–1). Resummation of the high-order (λn, 0 ≤ n ≤ 203) divergent RSPT series, using multivalued quartic 40-th degree Padé-Hermite diagonal approximants up to terms O(λn+1) for a subset of low-lying states, restored their correct energies. Considering λ as a complex parameter, solution branch points were found as roots of discriminant polynomials. The coincidence of dominant branch points for pairs of states according to the Katz theorem and the condition |λ| = Re(λ)2 + Im(λ)2 ≤ 1, revealed resonance couplings. The block-diagonal polyad structure of studied states was reconstructed and the polyad quantum number P= (8,3,2) form determined as being good for all studied states, up to nearly 14,000 cm−1. Advantages of the developed technique for quantitative characterization of resonance and polyad phenomena are demonstrated.
- Добавил в систему: Краснощеков Сергей Вадимович
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