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A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid
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| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , |
| In: | The Journal of Chemical Physics, 101, 1994, 12, S. 10850-10857 |
| 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 A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid 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/10.1063/1.467834 <jats:p>In a previous paper, we described a fast and reliable numerical method for obtaining the optical absorption spectrum of a fluid of nonpolar linearly polarizable molecules. The fluid is modeled by a generalization of the microscopic classical Yvon–Kirkwood equations, which yields the same dynamic response as the much-studied quantum Drude oscillator model. Numerical results were presented based on a linear closure relation to the central Ornstein–Zernike analog equation. In the present paper, we consider a nonlinear closure which includes but goes beyond the previously studied linear closure. We display the absorption spectrum, as implied by the renormalized polarizability and the dynamic dielectric constant, for both hard sphere and Lennard-Jones fluids. Comparison with available simulation results shows that the nonlinear closure performs well over a wide density range, and in particular corrects the poor low-density behavior of the linear theory.</jats:p> A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid The Journal of Chemical Physics |
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The Journal of Chemical Physics |
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| title |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_unstemmed |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_full |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_fullStr |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_full_unstemmed |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_short |
A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_sort |
a nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
| url |
http://dx.doi.org/10.1063/1.467834 |
| publishDate |
1994 |
| physical |
10850-10857 |
| description |
<jats:p>In a previous paper, we described a fast and reliable numerical method for obtaining the optical absorption spectrum of a fluid of nonpolar linearly polarizable molecules. The fluid is modeled by a generalization of the microscopic classical Yvon–Kirkwood equations, which yields the same dynamic response as the much-studied quantum Drude oscillator model. Numerical results were presented based on a linear closure relation to the central Ornstein–Zernike analog equation. In the present paper, we consider a nonlinear closure which includes but goes beyond the previously studied linear closure. We display the absorption spectrum, as implied by the renormalized polarizability and the dynamic dielectric constant, for both hard sphere and Lennard-Jones fluids. Comparison with available simulation results shows that the nonlinear closure performs well over a wide density range, and in particular corrects the poor low-density behavior of the linear theory.</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. |
| container_issue | 12 |
| container_start_page | 10850 |
| container_title | The Journal of Chemical Physics |
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| description | <jats:p>In a previous paper, we described a fast and reliable numerical method for obtaining the optical absorption spectrum of a fluid of nonpolar linearly polarizable molecules. The fluid is modeled by a generalization of the microscopic classical Yvon–Kirkwood equations, which yields the same dynamic response as the much-studied quantum Drude oscillator model. Numerical results were presented based on a linear closure relation to the central Ornstein–Zernike analog equation. In the present paper, we consider a nonlinear closure which includes but goes beyond the previously studied linear closure. We display the absorption spectrum, as implied by the renormalized polarizability and the dynamic dielectric constant, for both hard sphere and Lennard-Jones fluids. Comparison with available simulation results shows that the nonlinear closure performs well over a wide density range, and in particular corrects the poor low-density behavior of the linear theory.</jats:p> |
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| imprint | AIP Publishing, 1994 |
| imprint_str_mv | AIP Publishing, 1994 |
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| series | The Journal of Chemical Physics |
| source_id | 49 |
| spelling | Winn, M. D. Kahl, G. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.467834 <jats:p>In a previous paper, we described a fast and reliable numerical method for obtaining the optical absorption spectrum of a fluid of nonpolar linearly polarizable molecules. The fluid is modeled by a generalization of the microscopic classical Yvon–Kirkwood equations, which yields the same dynamic response as the much-studied quantum Drude oscillator model. Numerical results were presented based on a linear closure relation to the central Ornstein–Zernike analog equation. In the present paper, we consider a nonlinear closure which includes but goes beyond the previously studied linear closure. We display the absorption spectrum, as implied by the renormalized polarizability and the dynamic dielectric constant, for both hard sphere and Lennard-Jones fluids. Comparison with available simulation results shows that the nonlinear closure performs well over a wide density range, and in particular corrects the poor low-density behavior of the linear theory.</jats:p> A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid The Journal of Chemical Physics |
| spellingShingle | Winn, M. D., Kahl, G., The Journal of Chemical Physics, A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_full | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_fullStr | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_full_unstemmed | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_short | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_sort | a nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| title_unstemmed | A nonlinear integral equation theory for the optical dielectric properties of a polarizable fluid |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.467834 |