UHk SCF ulculations with ZI medium-sized basis set of gaussian lobe functions have been performed on the ground state of the X0 Ladical. All the harmonic and the diagonal cubic force constants have been calculated by thb force method of Pulay. From the force constants, vibrational frequexies have be
✦ LIBER ✦
Unrestricted Hartree—Fock calculations of methoxyl-substituted semiquinone radicals and the proton hyperfine coupling constants
✍ Scribed by J. Ladik; H. Wendel; P. Otto; S.C. Liu
- Book ID
- 119116895
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 640 KB
- Volume
- 152
- Category
- Article
- ISSN
- 0166-1280
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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