MINDO/3 and MNDO Calculations for Nitro Compounds.
Progress rept. 1 Jan 82-31 Oct 83,
FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO
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The semiempirical molecular orbital calculational methods MINDO3 and MNDO were compared to each other and to available experimental data for a number of nitroaliphatic and nitroaromatic compounds. In general, MINDO3 predicted heats of formation, dipole moments ionization potentials better than MNDO. MNDO, however, predicted molecular geometries slightly better than MINDO3 although both methods gave good estimates of the structural parameters. Author
- Atomic and Molecular Physics and Spectroscopy