title: Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab initio study.
abstract: Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed.
authors.affiliation: Department of Applied Chemistry, Cochin University of Science and Technology, Cochin 682 022, India.
authors.forename: Daly
authors.initials: D
authors.lastname: Davis
authors.forename: K
authors.initials: K
authors.lastname: Sreekumar
authors.forename: Y
authors.initials: Y
authors.lastname: Sajeev
authors.forename: Sourav
authors.initials: S
authors.lastname: Pal