Simulated ab initio molecular orbital technique. Part 5.—Polar groups, ionic molecules and orthogonalised basis sets

Abstract

The previously reported simulated ab initio molecular orbital (SAMO) method is extended in several ways. First, the application to polar molecules is demonstrated for the first time. The systems studied are RX, where X = OH, NH₂, CHO or COOH and R is an alkyl group. Results are at least as good as for the non-polar molecules previously studied. Secondly, a simple extension is developed for RX molecules where X is ionic. For these systems the simple method is inapplicable. Finally, the use of an orthogonalised basis is described and found to be less successful than expected.