Calculated Raman and Rayleigh properties of the CaC molecule

Abstract

The dipole moment, static dipole polarizability and hyperpolarizability of CaC are calculated using high-level many-body perturbation theory and coupled-cluster methods with large basis sets. These moments and the corresponding gradients are used to predict the Rayleigh and Raman activities. The effects of the electron correlation on the calculated properties are discussed. At the highest level, CCSD(T), the dipole moment is 1.6a.u. (4.1D), and the average dipole polarizability is 111.5a.u. (16.52Å3) with a large and negative anisotropy of 7.4a.u. (1.1Å3). The average dipole hyperpolarizability is 1720.0a.u. (14.862×10−30cm5esu−1). Analysis of the polarizability gradient indicates a very large Raman depolarization of the light scattered by CaC with the depolarization being 96%, 93% and 77% for natural, planar and circular polarizations, respectively.