✦ LIBER ✦
The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants
✍ Scribed by John R. Ball; Colin Thomson
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 675 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 radicals which have been s,tudied both by electronic spectroscopy [ 1,2] and bl, ESR spectroscopy [3], but there have not been arLy ab-initio calculations reported to date. Since the ground state is 2Z+, and the