A MATHEMATICAL THEORY FOR VIBRATIONAL LEVELS ASSOCIATED WITH HYDROGEN BONDS II: THE NON-SYMMETRIC CASE

DOI10.1142/S0129055X09003621MaRDI QIDQ3629909zbMATHOpenAlexFDO

Authors George A. Hagedorn, A. Joye

Publication date 2 June 2009

Published in Reviews in Mathematical Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0805.4526

zbMATH Keywords

Born-Oppenheimer approximationhydrogen bondsvibrational levels

Mathematics Subject Classification ID

Chemistry (92E99) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Molecular physics (81V55)

Abstract: We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled differently from those of the heavier nuclei, and we employ a specialized form for the electron energy level surface. As a result, the different vibrational modes appear at different orders of approximation. Although we develop a general theory, our analysis is motivated by an examination of the F H Cl- ion. We describe our results for it in detail. We prove the existence of quasimodes and quasienergies for the nuclear vibrational and rotational motion to arbitrary order in the Born--Oppenheimer parameter epsilon. When the electronic motion is also included, we provide simple formulas for the quasienergies up to order epsilon cubed that compare well with experiment and numerical results.

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Cites work

• scientific article; zbMATH DE number 862958 (Why is no real title available?)
• A mathematical theory for vibrational levels associated with hydrogen bonds. I: The symmetric case

Cited in

(5)

• Vibrational levels associated with hydrogen bonds and semiclassical Hamiltonian normal forms
• A perturbation theoretical method for determination of the dependence of the intramolecular X--H(D) potential on the hydrogen bond strength
• A mathematical theory for vibrational levels associated with hydrogen bonds. I: The symmetric case
• On the mathematical treatment of the Born-Oppenheimer approximation
• An integrable model of a planar tri-atomic molecule

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