Journal article
Strategies for computing chemical reactivity indices
Abstract
Abstract. Two recent articles [(2000) J Am Chem Soc 122: 2010, (2001) J Am Chem Soc 123: 2007] have explored electron-density-based and external-potential-based chemical reactivity indices. In this article, methods are presented for computing these indices from the output of a Kohn–Sham density functional theory calculation.
Authors
Ayers PW
Journal
Theoretical Chemistry Accounts, Vol. 106, No. 4, pp. 271–279
Publisher
Springer Nature
Publication Date
September 2001
DOI
10.1007/pl00012385
ISSN
1432-881X