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Intensities of rotation and vibration‐rotation Raman transitions in asymmetric top molecules
Author(s) -
Murphy William F.
Publication year - 1981
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250110510
Subject(s) - polarizability , raman spectroscopy , tensor (intrinsic definition) , principal axis theorem , rotation (mathematics) , molecular physics , depolarization ratio , vibration , chemistry , molecule , raman scattering , polarization (electrochemistry) , nuclear magnetic resonance , physics , atomic physics , geometry , optics , quantum mechanics , mathematics
The derivation of the intensities of rotation and rotation‐vibration Raman transitions for asymmetric top molecules is given, based on irreducible spherical tensor formalism. A computer program package written to calculate such intensities is described. Its use is demonstrated by reproducing the observed contours of the pure rotational band and the asymmetric stretching vibrational band in the Raman spectrum of the SO 2 molecule. The polarizability tensor component ratio required to simulate the pure rotational contour is combined with literature values for mean polarizability and depolarization ratio to obtain the principal values of the SO 2 polarizability tensor. A correlation of the polarizability tensor component ratio with band types is discussed for totally symmetric bands which have been reproduced using our program and those of others.