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Ab initio excited states calculations of Kr3+, probing semi-empirical modelling

✍ Scribed by Petr Milko; René Kalus; Ivana Paidarová; Jan Hrušák; Florent Xavier Gadéa


Publisher
Springer
Year
2009
Tongue
English
Weight
816 KB
Volume
124
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES


Ab initio, semi-empirical, and classical
✍ K.G. Breitschwerdt; H. Kistenmacher 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 447 KB

## Recehd 15 Noxmber 1971 The energies of hydrated Iif, Na\*+, F-, 2nd Cl-ions ha.\= been calculated for coordination numbers up to 8. The resuits ofnb initio, ~c~li~rnpiljuf MO, and ciassinl methods are compared. The most probable, coordin3tioo numbers arid the corresponding orientation of the -x

Position of protonation of the cresols:
✍ Maurice M. Bursey; Raymond S. Greenberg; Lee G. Pedersen 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 405 KB

## STO-3C and INDO ulculations on the isomeric cresols and the protouted cresols indicated that protonation occurs most ieadily para to the hydroxy substitucnt, as is observed commonly in experimental work.