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Gaussian Basis Sets for Highly Accurate Calculations of Isotropic Hyperfine Coupling Constants at Hydrogen

✍ Scribed by Fau, Stefan; Bartlett, Rodney J.


Book ID
126781577
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
87 KB
Volume
107
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


The electronic structure of 2βˆ‘+ boron mo
✍ John R. Ball; Colin Thomson πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 675 KB

The electronic structure cf 'X3+ BS has been investigated by ab-initio SCF crilculations using both GTO and ST0 basis sets. The computed bond length and hyperfine coupling constants are compared uVith experimental data. ## I. Jntroduction Boron monosulphide (BS) is one of the few diatomic radical