DOI: 10.1063/1.442691. Profiles of hydrogen stretching IR bands of molecules with hydrogen bonds: A stochastic theory. II. Strong hydrogen bonds

Profiles of hydrogen stretching IR bands of molecules with hydrogen bonds: A stochastic theory. II. Strong hydrogen bonds

10.1063/1.442691

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A theory is proposed to describe the shape of hydrogen stretching IR bands of complexes with strong hydrogen bonds in disordered condensed phases. The theory uses stochastic arguments and represents a generalization of that proposed earlier to study weak and medium-strong hydrogen bonds. The cases of strong asymmetrical and of strong symmetrical or nearly symmetrical bonds are treated separately. The profiles are generated by three essential band shaping mechanisms: the anharmonic coupling between the hydrogen stretching and the bond stretching modes, the Fermi resonance between the singly excited hydrogen stretching and various singly or doubly excited harmonic levels perturbed by hydrogen bonding and the anharmonicity of the hydrogen stretching mode itself. The anomalous isotope effect on the band position and on the integrated intensity is discussed in detail; its existence does not necessarily imply the potential energy surface to have two low energy minima.

Bibliography

Bratos, S., & Ratajczak, H. (1982). Profiles of hydrogen stretching IR bands of molecules with hydrogen bonds: âA stochastic theory. II. Strong hydrogen bonds. The Journal of Chemical Physics, 76(1), 77â85.

Authors 2

S. Bratos (first)
H. Ratajczak (additional)

References 39 Referenced 160

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 6:24 p.m.)
Indexed	1 month, 1 week ago (July 16, 2025, 8:07 a.m.)
Issued	43 years, 7 months ago (Jan. 1, 1982)
Published	43 years, 7 months ago (Jan. 1, 1982)
Published Print	43 years, 7 months ago (Jan. 1, 1982)

Funders 0

None

BibTeX

@article{Bratos_1982, title={Profiles of hydrogen stretching IR bands of molecules with hydrogen bonds: A stochastic theory. II. Strong hydrogen bonds}, volume={76}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442691}, DOI={10.1063/1.442691}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bratos, S. and Ratajczak, H.}, year={1982}, month=jan, pages={77–85} }

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