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Application of classical liquid state methods to the calculation of optical absorption bands in fluids
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| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , |
| In: | The Journal of Chemical Physics, 100, 1994, 10, S. 7567-7579 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
|
| Schlagwörter: |
| author_facet |
Winn, M. D. Kahl, G. Winn, M. D. Kahl, G. |
|---|---|
| author |
Winn, M. D. Kahl, G. |
| spellingShingle |
Winn, M. D. Kahl, G. The Journal of Chemical Physics Application of classical liquid state methods to the calculation of optical absorption bands in fluids Physical and Theoretical Chemistry General Physics and Astronomy |
| author_sort |
winn, m. d. |
| spelling |
Winn, M. D. Kahl, G. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.466850 <jats:p>Numerical results are presented for a classical model describing optical absorption in a fluid of nonpolar linearly polarizable molecules. The model corresponds to the microscopic Yvon–Kirkwood equations with frequency-dependent molecular polarizability. The dynamic response of the model system to an externally applied electric field is identical to that predicted by the much-studied quantum Drude oscillator model. A fast and reliable numerical method is described, based on that proposed by Gillan for the solution of the Ornstein–Zernike equation of classical liquid state theory, which allows more sophisticated results than those obtained to date. In particular, the evolution of the optical absorption band is studied for hard sphere and Lennard-Jones fluids, in which the molecular center-of-mass positions are described by realistic pair distribution functions. Both neat fluids and impurity systems are considered. A number of spectroscopic properties are calculated, including the renormalized dynamic polarizability and the dynamic dielectric constant.</jats:p> Application of classical liquid state methods to the calculation of optical absorption bands in fluids The Journal of Chemical Physics |
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The Journal of Chemical Physics |
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| title |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_unstemmed |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_full |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_fullStr |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_full_unstemmed |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_short |
Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_sort |
application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
| url |
http://dx.doi.org/10.1063/1.466850 |
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1994 |
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7567-7579 |
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<jats:p>Numerical results are presented for a classical model describing optical absorption in a fluid of nonpolar linearly polarizable molecules. The model corresponds to the microscopic Yvon–Kirkwood equations with frequency-dependent molecular polarizability. The dynamic response of the model system to an externally applied electric field is identical to that predicted by the much-studied quantum Drude oscillator model. A fast and reliable numerical method is described, based on that proposed by Gillan for the solution of the Ornstein–Zernike equation of classical liquid state theory, which allows more sophisticated results than those obtained to date. In particular, the evolution of the optical absorption band is studied for hard sphere and Lennard-Jones fluids, in which the molecular center-of-mass positions are described by realistic pair distribution functions. Both neat fluids and impurity systems are considered. A number of spectroscopic properties are calculated, including the renormalized dynamic polarizability and the dynamic dielectric constant.</jats:p> |
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| author | Winn, M. D., Kahl, G. |
| author_facet | Winn, M. D., Kahl, G., Winn, M. D., Kahl, G. |
| author_sort | winn, m. d. |
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| description | <jats:p>Numerical results are presented for a classical model describing optical absorption in a fluid of nonpolar linearly polarizable molecules. The model corresponds to the microscopic Yvon–Kirkwood equations with frequency-dependent molecular polarizability. The dynamic response of the model system to an externally applied electric field is identical to that predicted by the much-studied quantum Drude oscillator model. A fast and reliable numerical method is described, based on that proposed by Gillan for the solution of the Ornstein–Zernike equation of classical liquid state theory, which allows more sophisticated results than those obtained to date. In particular, the evolution of the optical absorption band is studied for hard sphere and Lennard-Jones fluids, in which the molecular center-of-mass positions are described by realistic pair distribution functions. Both neat fluids and impurity systems are considered. A number of spectroscopic properties are calculated, including the renormalized dynamic polarizability and the dynamic dielectric constant.</jats:p> |
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| spelling | Winn, M. D. Kahl, G. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.466850 <jats:p>Numerical results are presented for a classical model describing optical absorption in a fluid of nonpolar linearly polarizable molecules. The model corresponds to the microscopic Yvon–Kirkwood equations with frequency-dependent molecular polarizability. The dynamic response of the model system to an externally applied electric field is identical to that predicted by the much-studied quantum Drude oscillator model. A fast and reliable numerical method is described, based on that proposed by Gillan for the solution of the Ornstein–Zernike equation of classical liquid state theory, which allows more sophisticated results than those obtained to date. In particular, the evolution of the optical absorption band is studied for hard sphere and Lennard-Jones fluids, in which the molecular center-of-mass positions are described by realistic pair distribution functions. Both neat fluids and impurity systems are considered. A number of spectroscopic properties are calculated, including the renormalized dynamic polarizability and the dynamic dielectric constant.</jats:p> Application of classical liquid state methods to the calculation of optical absorption bands in fluids The Journal of Chemical Physics |
| spellingShingle | Winn, M. D., Kahl, G., The Journal of Chemical Physics, Application of classical liquid state methods to the calculation of optical absorption bands in fluids, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_full | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_fullStr | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_full_unstemmed | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_short | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_sort | application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| title_unstemmed | Application of classical liquid state methods to the calculation of optical absorption bands in fluids |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.466850 |