Accession Number:

AD0851300

Title:

Theoretical and Quantum Chemistry of Energetic Species of Beryllium, Boron, Aluminum Compounds and Related Molecules.

Descriptive Note:

Final rept. 1 Feb 65-31 Jan 69,

Corporate Author:

MARTIN MARIETTA CORP BALTIMORE MD RESEARCH INST FOR ADVANCED STUDIES

Personal Author(s):

Report Date:

1969-03-01

Pagination or Media Count:

228.0

Abstract:

To predict reliably chemical and physical properties of energetic molecules of light metal compounds, we have investigated several different approximation methods of varying complexity for the quantum chemical calculation of the electronic structure of polyatomic molecules. We have demonstrated that for small molecules one can use the full Hartree-Fock-Roothaan method while for larger molecules some theoretical sacrifices must be made. In order to make our SCF calculational work feasible it was necessary for us to write a new SCF program of high speed and flexibility. We have investigated a considerable number of molecules of potential interest in the field of rocket propellant chemistry and have been able to delineate the electronic structure and the bonding mechanisms inherent in their chemical formation. Among the species studied were BeH2, LiBeLi, HeLiH, BH2-, HeBeH2, BLi, BeHe, BeH-, BF2-, CF2 and B2H6. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Solid Rocket Propellants

Distribution Statement:

APPROVED FOR PUBLIC RELEASE