Calculated Raman and Rayleigh properties of the CaC molecule

The dipole moment, static dipole polarizability and hyperpolarizability of CaC are calculated using high-level many-body perturbation theory and coupl ed-cluster methods with large basis sets. These moments and the correspondi ng gradients are used to predict the Rayleigh and Raman activities. The eff ects of the electron correlation on the calculated properties are discussed . At the highest level, CCSD(T), the dipole moment is 1.6 a.u. (4.1 D), and the average dipole polarizability is 111.5 a.u. (16.52 Angstrom) with a la rge and negative anisotropy of 7.4 a.u. (1.1 Angstrom(3)). The average dipo le hyperpolarizability is 1720.0 a.u. (14.862 x 10(-30) cm(5) esu(-1)). Ana lysis of the polarizability gradient indicates a very large Raman depolariz ation of the light scattered by CaC with the depolarization being 96%, 93% and 77% for natural, planar and circular polarizations, respectively. (C) 1 999 Elsevier Science B.V. All rights reserved.