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Luis Luis, Josep Maria
Torrent Sucarrat, Miquel Christiansen, Ove Kirtman, Bernard |
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| 2007 | |
| The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined | |
| application/pdf | |
| Luis, J.M., Torrent-Sucarrat, M., Christiansen, O., i Kirtman, B. (2007). Variational calculation of static and dynamic vibrational nonlinear optical properties. Journal of Chemical Physics, 127 (8), 084118. Recuperat 21 març 2011, a http://link.aip.org/link/doi/10.1063/1.2770709 | |
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0021-9606 (versió paper) 1089-7690 (versió electrònica) |
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| http://hdl.handle.net/10256/3273 | |
| eng | |
| American Institute of Physics | |
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2770709 Articles publicats (D-Q) |
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| © Journal of Chemical Physics, 2007, vol. 127, núm. 8 | |
| Tots els drets reservats | |
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Anà lisi harmònica
Aproximació, Teoria de l’ Cà lcul de variacions Dinà mica molecular Ã’ptica no lineal Polarització (FÃsica nuclear) Approximation theory Calculus of variations Harmonic analysis Molecular dynamics Nonlinear optics Polarization (Nuclear physics) |
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| Variational calculation of static and dynamic vibrational nonlinear optical properties | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
