Dipole moment surfaces and spectroscopic calculations

Abstract

Modern nonempirical calculations of the rotation–vibration spectra of small molecules often use a dipole moment surface computed from a clamped nuclei electronic structure calculation to determine the transition intensities. In this article, an attempt is made to analyze what exactly is involved in such an enterprise. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 681–695, 1999