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Resonance integrals in semi-empirical MO theories

✍ Scribed by S. De Bruijn

Book ID
103020875
Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
778 KB
Volume
54
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES

On a relation proposed by Linderberg for
On a relation proposed by Linderberg for the resonance integral in semi-empirical theories
✍ D. Kracht; W.C. Nieuwpoort πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 246 KB

It is shown that the relation proposed by Linderberg for the resonance integral in MO theory cannot be applied In CNDO theory. In PPP theory where the relation. gives correct values for the resonance integral. it can be used to simpbfy substantially the expresslons appearing in the treatment of opti

Comments on β€œHAM/3, a semi-empirical MO
Comments on β€œHAM/3, a semi-empirical MO theory”
✍ S. De Bruijn πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 458 KB

Asbrink and co-rvorkers claim that in CRcu HA&'3 Inethod the correlation energy ant1 the self-repuleion are trestcd carrccily. Their claims arc criticzlly cuamincd.