Ab initio and DFT Calculations on Diatomic Molecules

3 Ab initio and DFT Calculations on Diatomic Molecules. - Jaszunski, Klopper and Noga describe an analysis of the static dipole polarizability of the Hc2 dimer using high precision CCSD(T) calculations. The results for the polarizability and its anisotropy are not significantly different from CCSD results in the literature and serve to confirm their accuracy. 

VavaP has put forward a scheme for finding the cluster and derived cluster amplitudes from the extended coupled-cluster method, in which cluster amplitudes 

Reimers and Hush have used a range of high level ab initio and DFT methods to calculate the dipole moment, polarizability and hyperpolarizabilities of CO and CN. The work has been directed toward the interpretation of data obtained in a high precision experimental Stark-type experimental technique known as electroabsorption spectroscopy. The calculated results are said to show excellent agreement with the experimental data. Basis sets suitable for use in DFT calculations are given. 

Costa et al. present results of many-body perturbation theory, coupled cluster and quadratic Cl methods apphed to the calculation of the polarizability and first hyperpolarizability of NaH. It is shown that the nuclear relaxation contribution is substantial for this molecule and that it is appreciably affected by electron correlation effects. 

Serrano et have used similar methods to calculate the dipole moment, polarizability and first hyperpolarizability of CaC and have used the results to predict the Rayleigh and Raman scattering activity. 

---