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Geometrical shapes of molecules by iterative extended Hückel method

✍ Scribed by Toshinobu Ukawa; Osamu Matsuoka

Publisher
Springer
Year
1977
Tongue
English
Weight
166 KB
Volume
46
Category
Article
ISSN
1432-2234

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Extended Hückel theory of hydrogen-molec
Extended Hückel theory of hydrogen-molecule interactions
✍ J. M. Barriel; J. M. Riera; F. Sanz; R. Caballol; M. Vidal; R. Carbó 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 English ⚖ 371 KB

## Abstract A computational technique within the Extended Hückel frame‐work for the calculation of the hydrogen‐molecule interaction energy is described. The procedure is ten times faster than the usual diagonalization procedure. The algorithm consists of transforming the generalized secular equat