Accession Number : ADA185786

Title :   Prediction of Molecular Properties.

Descriptive Note : Final rept. 1 Oct 84-30 Jun 87,

Corporate Author : AIR FORCE ASTRONAUTICS LAB EDWARDS AFB CA

Personal Author(s) : Lauderdale, Walter J ; Rodgers, Stephen L

PDF Url : ADA185786

Report Date : Aug 1987

Pagination or Media Count : 216

Abstract : This project was conducted to establish a computational capability at the Air Force Astronautics Laboratory and to evaluate its applicability to chemical problems of interest to rocket propulsion. The three types of methodologies implemented were molecular mechanics, semi-empirical, and ab initio. The specific programs installed were MM2 (molecular mechanics, MOPAC (semi-empirical), GAMESS (ab initio), and Gaussian 82 (ab initio). New parameters for nitro and nitramine moieties were developed for MM2. The performance of the MOPAC methods (MINDO/3, MNDO, and AMI) on nitramine-containing compounds was evaluated and found to provide good molecular geometries, but inconsistent of heats of formation. GAMESS and Gaussian 82 were installed and evaluated on their applicability to various molecular systems of propulsions interest.

Descriptors :   *NITRAMINES, *MOLECULAR PROPERTIES, *PREDICTIONS, *NITRO RADICALS, COMPUTATIONS, MECHANICS, MOLECULES, NITROGEN COMPOUNDS, GEOMETRY, MOLECULAR STRUCTURE, MOLECULAR PROPERTIES, CHEMICAL ANALYSIS, INFRARED SIGNATURES, HEAT OF FORMATION, REACTION KINETICS, POLYMERS, ENERGY, QUANTUM CHEMISTRY, COMPUTER PROGRAMS, MOLECULAR ORBITALS

Subject Categories : Physical Chemistry
      Computer Programming and Software

Distribution Statement : APPROVED FOR PUBLIC RELEASE