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) : Dewar, Michael J


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a265730.pdf


Report Date : May 1993


Pagination or Media Count : 6


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.


Descriptors :   *PREDICTIONS , *QUANTUM CHEMISTRY , *NITROGEN , *HYDROGEN , *MOLECULAR ORBITALS , *CARBON , EXPERIMENTAL DATA , KINETIC ENERGY , GEOMETRY , CHEMICAL BONDS , PARAMETERS , OPTIMIZATION , OXYGEN , COMPUTATIONS


Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity


Distribution Statement : APPROVED FOR PUBLIC RELEASE