DUGiDocsTreatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
dc.contributor.author
dc.date.accessioned
2011-02-11T12:39:50Z
dc.date.available
2010-12-14T12:53:39Z
2011-02-11T12:39:50Z
dc.date.issued
2009
dc.identifier.citation
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
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0021-9606
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dc.description.abstract
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
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3171615
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© Journal of Chemical Physics, 2009, vol. 131, núm. 3
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Articles publicats (D-Q)
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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
dc.subject
dc.title
Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3
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info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690