DOI: 10.1063/1.437081. A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih

A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih

10.1063/1.437081

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We describe a theoretical interpretation of the OH stretching region of the vibrational spectrum of ice Ih derived from a study of extended models. The principle conclusions are the following: (i) The breadth and distribution of vibrational modes, and of intensity in the Raman and infrared spectra, are dominated by the influence of strong intermolecular coupling. The intermolecular coupling is comparable in strength to the intramolecular coupling. Long range couplings between molecules not directly hydrogen bonded mainly serve to make the features of the spectrum more diffuse than they would otherwise be, but have no great influence on the spectral distribution. (ii) The intramolecular OH stretch-OH stretch coupling in ice Ih is of opposite sign to that in the gas phase. (iii) The vibrational modes of ice Ih are found to be complex mixtures of molecular motions, so identification of regions of the Raman or infrared spectra with particular isolated molecule modes is not useful. Rather good agreement is obtained between the Raman and infrared spectra predicted and those observed. Some deficiencies of the model, associated with residual discrepancies between theory and experiment, are discussed.

Bibliography

McGraw, R., Madden, W. G., Bergren, M. S., Rice, S. A., & Sceats, M. G. (1978). A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih. The Journal of Chemical Physics, 69(8), 3483â3496.

Authors 5

Robert McGraw (first)
William G. Madden (additional)
Michael S. Bergren (additional)
Stuart A. Rice (additional)
Mark G. Sceats (additional)

References 32 Referenced 78

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{'key': '2024020917083749100_r4', 'first-page': '1134', 'volume': '59', 'year': '1939', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1939)
{'key': '2024020917083749100_r5', 'first-page': '319', 'volume': '19', 'year': '1965', 'journal-title': 'Opt. Spectrosc.'} / Opt. Spectrosc. (1965)
{'key': '2024020917083749100_r6', 'first-page': '881', 'volume': '1', 'year': '1956', 'journal-title': 'Opt. Spektrosk.'} / Opt. Spektrosk. (1956)
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{'key': '2024020917083749100_r10'}
{'key': '2024020917083749100_r10a'}
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{'key': '2024020917083749100_r11'}
{'key': '2024020917083749100_r12', 'first-page': 'xxxx', 'volume': '69', 'year': '1978', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1978)
{'key': '2024020917083749100_r13'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:26 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 1:59 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 7:26 a.m.)
Issued	46 years, 10 months ago (Oct. 15, 1978)
Published	46 years, 10 months ago (Oct. 15, 1978)
Published Print	46 years, 10 months ago (Oct. 15, 1978)

Funders 0

None

BibTeX

@article{McGraw_1978, title={A theoretical study of the OH stretching region of the vibrational spectrum of ice Ih}, volume={69}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.437081}, DOI={10.1063/1.437081}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McGraw, Robert and Madden, William G. and Bergren, Michael S. and Rice, Stuart A. and Sceats, Mark G.}, year={1978}, month=oct, pages={3483–3496} }

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