Accession Number:

ADA265730

Title:

Development of Practical MO Techniques for Prediction of the Properties and Behavior of Materials

Descriptive Note:

Final rept. 1 Nov 1990-31 Oct 1992

Corporate Author:

FLORIDA UNIV GAINESVILLE

Personal Author(s):

Report Date:

1993-05-01

Pagination or Media Count:

6.0

Abstract:

The original SAM1 program has been completely rewritten and optimized, and geometry optimization is now carried out using analytical derivatives instead of finite difference. Satisfactory parameters for carbon and hydrogen were obtained. However, problems were found for the case of nitrogen and oxygen, particularly for compounds containing N-N bonds. Testing of SAM1 was carried out by performing calculations for an extensive set of molecular species for which apparently reliable experimental data are available.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE