THEORETICAL-STUDY OF POLARIZABILITIES AND HYPERPOLARIZABILITIES OF NE, HF, F-, AND OH-

Theoretical calculations are presented for the polarizability parameters through the fourth power of an applied static electric field for Ne and HF and through the second power in the field for the negative ions F- and OH-. Large Gaussian basis sets are employed and electron correlation is incorporated using the modified coupled pair functional (MCPF) method and for Ne and HF using coupled-cluster single- and double-excitation (CCSD) methods with two approaches of including the effect of triple excitations. The MCPF method is found to perform well in relation to the more rigorous CCSD method. Our theoretical values for Ne are in good accord with the recent experimental value of Shelton, as well as with recent theoretical studies. Our best results for the first and second hyperpolarizability of HF are in slightly better agreement with experiment than previous theoretical studies, but still show a very large disparity. © 1990 American Institute of Physics.