Using a split valence with diffuse and polarization functions full configuration interaction excitation energies, transition moments and polarizabilities have been calculated for CH+. Comparisons have been made with multiconfiguration linear response calculations for various active orbital spaces an
✦ LIBER ✦
Multiconfigurational time-dependent Hartree-Fock calculation of vertical excitation energies and transition moments of O2
✍ Scribed by Preben Albertsen; Poul Jørgensen; Danny L. Yeager
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 505 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
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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