✦ LIBER ✦

A simple scheme of estimating substitution or substituent effects in the ab initio MO method based on the shift operator

✍ Scribed by Nobuaki Koga; Keiji Morokuma

Book ID: 103026068
Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 479 KB
Volume: 172
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85396-t

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✦ Synopsis

A simple scheme for changing the Coulomb integral of a chosen orbital in the ab initio method is proposed based on the energy shift operator. The scheme, compatible with the energy derivatives, provides a simple procedure for estimating substitution or substituent effects on the structure, energy and other electronic properties.