Molecular Interactions and Properties with Many-Body Methods
Final rept. 1 Dec 1991-30 Nov 1992
FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT
Pagination or Media Count:
A variety of Air Force applications require highly detailed information about atoms, molecules, and their interactions. This information is necessary in problems ranging from chemical laser development, to the detection and identification of rocket plumes, to non-linear optics electron beam technology, and high density and energy fuels. The crucial component needed to understand molecular reactions is the potential energy surfaces PES that serve to describe the attractions among the atoms and molecules. However, such information is not easy to obtain. In many cases, the most direct approach to obtaining accurate potential surfaces for molecules, and detailed information about their excited states, vibrational spectra, and a wealth of other quantities, is high level ab initio solutions of the Schrodinger equation.
- Computer Programming and Software