Calculation of the Nonlinear Optical Properties of Molecules
Abstract
A finite field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (mu), polarizability (alpha), first hyperpolarizability (beta), and second hyperpolarizability (gamma) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1990
- Accession Number
- ADA221341
Entities
People
- Henry A. Kurtz
- James J. Stewart
- Kenneth M. Dieter
Organizations
- Air Force Research Laboratory