Prediction of Molecular Properties.
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 1987
- Accession Number
- ADA185786
Entities
People
- Stephen L. Rodgers
- Walter J. Lauderdale