Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
| Data(s) |
2009
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|---|---|
| Resumo |
A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH3 it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described |
| Formato |
application/pdf |
| Identificador |
Luis, J.M., Reis, H., Papadopoulos, M., i Kirtman, B. (2009). Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3. Journal of Chemical Physics, 131 (3), 034116. Recuperat 11 febrer 2011, a http://link.aip.org/link/doi/10.1063/1.3171615 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/10.1063/1.3171615 © Journal of Chemical Physics, 2009, vol. 131, núm. 3 Articles publicats (D-Q) |
| Direitos |
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics |
| Palavras-Chave | #Amoníac #Dinàmica molecular #Molècules #Òptica no lineal #Ammonia #Molecules #Molecular dynamics #Nonlinear optics |
| Tipo |
info:eu-repo/semantics/article |
