Accession Number : ADA319663
Title : Extensions to Hyperpolarizability Calculations.
Descriptive Note : Final rept. 15 May 93-14 May 96,
Corporate Author : MEMPHIS UNIV TN
Personal Author(s) : Kurtz, Henry A.
PDF Url : ADA319663
Report Date : 17 DEC 1996
Pagination or Media Count : 10
Abstract : Several enchancements were made to our program for calculating the nonlinear optical properties (hyperpolarizabilities) of molecules based on the Time-Dependent Hartree-Fock procedure. The major extension was the inclusion of solvent effects with the use of a self-consistent reaction field approach. This method has been tested on a few small molecules and further testing is underway. Other improvements were made that primarily related to ease of use and efficiency of the program.
Descriptors : *NONLINEAR OPTICS, *MOLECULAR STRUCTURE, POLARIZATION, TIME DEPENDENCE, MOLECULAR VIBRATION, SOLVENTS, MOLECULE MOLECULE INTERACTIONS, HARTREE FOCK APPROXIMATION.
Subject Categories : Atomic and Molecular Physics and Spectroscopy
Distribution Statement : APPROVED FOR PUBLIC RELEASE