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A charge flow model for vibrational rotational strengths

The valence‐optical approach is used to construct a model applicable for the calculation of rotational strengths associated with fundamentals of vibrational transitions. It is shown that the model has the essential property of giving rotational strengths that are independent of the choice of origin.

The charge flow model applied to the vibrational circular dichroism of oriented species

Abstract The charge flow model is applied to the vibrational circular dichroism associated with oriented species. Expressions are derived for the three rotational strengths associated with light propagating along three orthogonal axes. The relevance of these expressions for the determination of the vibrational electric quadrupole transition moment is discussed.

Anharmonic vibrational averages for formaldehyde

Abstract In order to interpret the measured average of any physical observable in an excited vibrational state it is necessary to consider the anharmonic force field. It is convenient to use first-order perturbation theory to form the anharmonic averages and, to this end, one requires the cubic force constants in normal-coordinate space. These have been derived from two model force fields and have been used to compute the anharmonic coefficients necessary for the interpretation of measured average dipole moments in the excited states of formaldehyde.