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Structure and properties of aluminosilicate garnets and katoite: an ab initio study

✍ Scribed by R.H Nobes; E.V Akhmatskaya; V Milman; B Winkler; C.J Pickard

Book ID
117626371
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
132 KB
Volume
17
Category
Article
ISSN
0927-0256

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✍ Cristina Puzzarini; Alberto Gambi; Gabriele Cazzoli πŸ“‚ Article πŸ“… 2004 πŸ› Elsevier Science 🌐 English βš– 146 KB

The equilibrium structure and two important molecular properties, the dipole moment and the nuclear quadrupole coupling constants, of diazirine have been investigated theoretically at high level of theory. Very accurate results, which can be favourably compared to the experiment, are presented. As f