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ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems

✍ Scribed by R. López; M.I. Menéndez; D. Suárez; T.L. Sordo; J.A. Sordo

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
864 KB
Volume
76
Category
Article
ISSN
0010-4655

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✦ Synopsis

A method to analyze the wave function of a closed-shell composed system in terms of the electronic configuration of its closed-shell components is presented. The molecular orbitals of a supersystem A-B (or A-B-C) are represented as linear combinations of the molecular orbitals of the fragments A, B (or A, B, and C), thus allowing the wave function of a two-fragment (A-B) or a three-fragment (A-B-C) composed system to be interpreted in terms of the electronic configurations of the reactants (ABC, A~BC A*BC, ...).

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