r-Centroids: Average Internuclear Separations Associated with Molecular Bands

摘要: The r-centroid rν'ν'' of a molecular band is defined by ∫ Ψν'rΨν''dr/∫ Ψν'Ψν''dr and an average internuclear separation which may be associated with the ν' → ν'' transition. Ψν' Ψν'' are vibrational wave functions. physical meaning r-centroids discussed it shown that rν' in level represented weighted mean respect to Franck-Condon factors qν'ν''; i.e. = Σν''qν'ν''rν'ν''. Methods for evaluating arrays developed values reported ten systems. smooth relationship between wavelength described illustrated. A knowledge has been found very useful discussion variation electronic transition moment reasonably expected have value study other properties.