✦ LIBER ✦

All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation

✍ Scribed by Rosa Caballol; Ramón Gallifa; Miguel Martin; Ramón Carbó

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 274 KB
Volume: 25
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)80339-8

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✦ Synopsis

The zero differential overlap approach is proposed for the evaluation of electrostatic molecular potentials, based on all valence electron wavefunctions. The results using CNDO or lND0 methods show a similar structure compared with "ab initio" potential shapes.