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Ab initio investigation of the vibronic structure of the C2H spectrum: Calculation of the hyperfine coupling constants for the three lowest-lying electronic states

✍ Scribed by Miljenko Perić; Bernd Engels; Sigrid D. Peyerimhoff


Book ID
107802658
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
668 KB
Volume
150
Category
Article
ISSN
0022-2852

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An ab initio determination of the magnet
✍ H.U. Suter; B. Engels 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 606 KB

The magnetic hyperfine coupling constants of C, are calculated for the four lowest triplet states (311u, 3ZZ;, 'Xi, 311s) using various ab initio methods. The dependence of the hfcc's on the computational method is carefully studied to obtain an insight into the applicability of approximate methods