ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminum-containing compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nevertheless accurate enough to be useful, especially when predictive biases noted in this article are considered. Inclusion of the d orbital in the MNDO scheme may improve the aluminum results. Results for boron-containing molecules not previously reported are also reported in this article.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540020412
Permalink
