DOI: 10.1063/1.434901. A spectral analysis method of obtaining molecular spectra from classical trajectories

A spectral analysis method of obtaining molecular spectra from classical trajectories

10.1063/1.434901

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Vibrational classical trajectories of anharmonic molecules are used here to obtain the classical vibrational autocorrelation function and, via a Fourier transform, the power (or infrared) spectrum of the dynamical variables. In the vibrationally quasiperiodic regime the spectrum consists of sharp lines, for any given initial amplitude. The initial amplitudes are chosen semiclassically. The spectral lines are compared with quantum mechanical calculations for systems with two and three coordinates, with excellent agreement. The method is also useful for obtaining a classical spectrum in the ergodic regime; the spectral lines are then ’’broad’’ rather than narrow. The method can be used in the analysis of trajectories for unimolecular reactions, infrared multiphoton dissociations, and for obtaining molecular spectra from force fields. The spectral analysis itself has implications for the theory of unimolecular reactions.

Bibliography

Noid, D. W., Koszykowski, M. L., & Marcus, R. A. (1977). A spectral analysis method of obtaining molecular spectra from classical trajectories. The Journal of Chemical Physics, 67(2), 404â408.

Authors 3

D. W. Noid (first)
M. L. Koszykowski (additional)
R. A. Marcus (additional)

References 33 Referenced 224

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{'key': '2024020915440288800_r2'}
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{'key': '2024020915440288800_r5a'}
10.1063/1.433976 / J. Chem. Phys. (1977)
{'key': '2024020915440288800_r6', 'first-page': '917', 'volume': '31', 'year': '1976', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1976)
10.1063/1.432266 / J. Chem. Phys. (1976)
{'key': '2024020915440288800_r6b'}
10.1080/00268977600102721 / Mol. Phys. (1976)
10.1080/00268977600102921 / Mol. Phys. (1976)
10.1086/109234 / Astron. J. (1964)
10.1086/109822 / Astron. J. (1965)
{'key': '2024020915440288800_r7b', 'first-page': '306', 'volume': '71', 'year': '1965', 'journal-title': 'Astron. J.'} / Astron. J. (1965)
10.1086/109946 / Astron. J. (1966)
10.1103/PhysRev.188.416 / Phys. Rev. (1969)
{'key': '2024020915440288800_r8'}
{'key': '2024020915440288800_r8a'}
10.1088/0022-3700/6/9/002 / J. Phys. B (1973)
10.1063/1.433374 / J. Chem. Phys. (1976)
10.1002/bbpc.19770810226 / Ber. Bunsenges. Phys. Chem. (1977)
{'key': '2024020915440288800_r11'}
{'key': '2024020915440288800_r12'}
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{'key': '2024020915440288800_r18'}
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Dates

Type	When
Created	22 years, 6 months ago (Feb. 12, 2003, 4:34 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:36 a.m.)
Indexed	2 months, 2 weeks ago (June 18, 2025, 10:27 p.m.)
Issued	48 years, 1 month ago (July 15, 1977)
Published	48 years, 1 month ago (July 15, 1977)
Published Print	48 years, 1 month ago (July 15, 1977)

Funders 0

None

BibTeX

@article{Noid_1977, title={A spectral analysis method of obtaining molecular spectra from classical trajectories}, volume={67}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.434901}, DOI={10.1063/1.434901}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Noid, D. W. and Koszykowski, M. L. and Marcus, R. A.}, year={1977}, month=jul, pages={404–408} }

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