ORGANIC CHEMICAL PHYSICS.
Final rept. 1 Dec 65-31 Dec 69,
TEXAS UNIV AUSTIN DEPT OF CHEMISTRY
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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.
- Atomic and Molecular Physics and Spectroscopy