Dipole moment derivatives and integrated intensities for the vibrational transitions of N2 … HF.
The integrated intensity of vibrational transitions depends on the magnitude of the derivatives of the dipole with respect to nuclear motion. These derivatives are usually obtained by time-consuming ab initio calculations. In this paper we apply a long-range model, based on distributed schemes for describing the charge densities and polarizabilities of molecules, to the prediction of dipole derivatives and infrared intensities for the N2 … HF complex. The results are found to agree qualitatively with full ab initio self-consistent field calculations. © 1996 by John Wiley & Sons, Inc.
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McDowell