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
      Optics

Distribution Statement : APPROVED FOR PUBLIC RELEASE