AB INITIO CALCULATIONS OF THE POLARIZABILITY AND THE HYPERPOLARIZABILITY OF C-60

摘要

The linear polarizability, alpha, and the second hyperpolarizability, gamma, of C-60 in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficient parallel implementation. With a tailored, well-tested, basis set, containing more than 1000 contracted basis functions the average values of alpha and gamma are predicted to be 8.58 X 10(-23) cm(3) and 5.73 X 10(-35) esu, respectively, which are about 8 and 9 times larger than the corresponding values for benzene calculated at the same level of accuracy. (C) 1997 American Institute of Physics. [References: 46]