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

DOI10.1142/S0129055X09003621zbMATH Open1168.81030arXiv0805.4526OpenAlexW2599444617MaRDI QIDQ3629909FDOQ3629909

Authors: George A. Hagedorn, A. Joye 

Publication date: 2 June 2009

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

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.

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

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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)

Cites Work

• Title not available (Why is that?)
• A mathematical theory for vibrational levels associated with hydrogen bonds. I: The symmetric case

Cited In (5)

• An integrable model of a planar tri-atomic molecule
• On the mathematical treatment of the Born-Oppenheimer approximation
• 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

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