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A new orbital relocalization procedure in the theory of proton—proton couplings: Chem. Phys. Letters 42 (1976) 93

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 44 KB
Volume: 43
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85329-8

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A new orbital relocalization procedure i

A new orbital relocalization procedure in the theory of protonproton couplings

✍ R. Lozach 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 392 KB

In the vicmity of the average energy approximation, all proton-proton coupling contnbutions obtamed by INDO FPT are given simple expressions. The method naturally iritroduces a new relocalization procedure which visuahzes all effects in a localized orbital model.