Accession Number:

ADA141727

Title:

MINDO/3 and MNDO Calculations for Nitro Compounds.

Descriptive Note:

Progress rept. 1 Jan 82-31 Oct 83,

Corporate Author:

FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO

Personal Author(s):

Report Date:

1984-01-13

Pagination or Media Count:

49.0

Abstract:

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

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE