Variational calculation of static and dynamic vibrational nonlinear optical properties
| Data(s) |
2007
|
|---|---|
| Resumo |
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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.2770709 © Journal of Chemical Physics, 2007, vol. 127, núm. 8 Articles publicats (D-Q) |
| Direitos |
Tots els drets reservats |
| Palavras-Chave | #Anàlisi harmònica #Aproximació, Teoria de l' #Càlcul de variacions #Dinàmica molecular #Òptica no lineal #Polarització (Física nuclear) #Approximation theory #Calculus of variations #Harmonic analysis #Molecular dynamics #Nonlinear optics #Polarization (Nuclear physics) |
| Tipo |
info:eu-repo/semantics/article |
