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Ab initio calculation of g-values of ESR centers in a-Si:H by cluster models

✍ Scribed by Hideki Katagiri


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
511 KB
Volume
95
Category
Article
ISSN
0038-1098

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Vibrational frequency shifts of diatomic
✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr