Accession Number:

AD0702534

Title:

ORGANIC CHEMICAL PHYSICS.

Descriptive Note:

Final rept. 1 Dec 65-31 Dec 69,

Corporate Author:

TEXAS UNIV AUSTIN DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1969-12-31

Pagination or Media Count:

48.0

Abstract:

Presented is a summary of research to develop a semiempirical SCF MO treatment of organic molecules, accurate enough to be used as a practical chemical tool in the study of their structures and reactivities. This has involved a combined theoretical-experimental approach, i.e. the experimental work providing data needed to determine parameters in the theoretical treatment and tests of predictions. The latest treatment MINDO2 gives heats of atomization mostly to plus or minus 5 kcalmole, bond lengths to plus or minus 0.03A, and force constants to plus or minus 10 for hydrocarbons and plus or minus 25 for compounds containing nitrogen or oxygen. Published reports and those in progress are listed.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE