Density functional studies of molecular polarizabilities. Part 8. Acenaphthene and acenaphthylene

摘要

We report accurate ab initio studies of the static dipole polarizabilities and first hyperpolarizabilities of acenaphthene and acenaphthylene. Geometries were optimized at the HF/6-311G(3d,2p) level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p) and BLYP/6-311++G(3d,2p) levels of theory, using HF/6-311G(3d,2p) geometries. The title molecules are predicted to have very similar mean polarizabilities of 142 a.u. A comparison is made with corresponding calculations on naphthalene. Semi-empirical AM1 calculations of the dipole polarizability are also given for comparison; the normal component of the dipole polarizability tensor is poorly represented by such calculations. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 11]