DOI: 10.1063/1.442059. Molecular dynamics and spectra. II. Diatomic Raman

Molecular dynamics and spectra. II. Diatomic Raman

10.1063/1.442059

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

This paper and paper I in this series [P.H. Berens and K.R. Wilison, J. Chem. Phys. 74, 4872 (1981)] indicate that infrared and Raman rotational and fundamental vibrational–rotational spectra of dense systems (high pressure gases, liquids, and solids) are essentially classical, in that they can be computed and understood from a basically classical mechanical viewpoint, with some caveats for features in which anharmonicity is important, such as the detailed shape of Q branches. It is demonstrated here, using the diatomic case as an example, that ordinary, i.e., nonresonant, Raman band contours can be computed from classical mechanics plus simple quantum corrections. Classical versions of molecular dynamics, linear response theory, and ensemble averaging, followed by straightforward quantum corrections, are used to compute the pure rotational and fundamental vibration–rotational Raman band contours of N2 for the gas phase and for solutions of N2 in different densities of gas phase Ar and in liquid Ar. The evolution is seen from multiple peaked line shapes characteristic of free rotation in the gas phase to single peaks characteristic of hindered rotation in the liquid phase. Comparison is made with quantum and correspondence principle classical gas phase spectral calculations and with experimental measurements for pure N2 and N2 in liquid Ar. Three advantages are pointed out for a classical approach to infrared and Raman spectra. First, a classical approach can be used to compute the spectra of complex molecular systems, e.g., of large molecules, clusters, liquids, solutions, and solids. Second, this classical approach can be extended to compute the spectra of nonequilibrium and time-dependent systems, e.g., infrared and Raman spectra during the course of chemical reactions. Third, a classical viewpoint allows experimental infrared and Raman spectra to be understood and interpreted in terms of atomic motions with the considerable aid of classical models and of our well-developed classical intuition.

Bibliography

Berens, P. H., White, S. R., & Wilson, K. R. (1981). Molecular dynamics and spectra. II. Diatomic Raman. The Journal of Chemical Physics, 75(2), 515â529.

Authors 3

Peter H. Berens (first)
Steven R. White (additional)
Kent R. Wilson (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 11:03 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 5:47 p.m.)
Indexed	3 months, 4 weeks ago (May 2, 2025, 9:50 a.m.)
Issued	44 years, 1 month ago (July 15, 1981)
Published	44 years, 1 month ago (July 15, 1981)
Published Print	44 years, 1 month ago (July 15, 1981)

Funders 0

None

BibTeX

@article{Berens_1981, title={Molecular dynamics and spectra. II. Diatomic Raman}, volume={75}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.442059}, DOI={10.1063/1.442059}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Berens, Peter H. and White, Steven R. and Wilson, Kent R.}, year={1981}, month=jul, pages={515–529} }

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