Ab initio calculation of electronic states of the ions H4+ and H5+
β Scribed by I. G. Kaplan; O. B. Rodimova
- Publisher
- John Wiley and Sons
- Year
- 1971
- Tongue
- English
- Weight
- 649 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Ab initio MRCI electronic dipole transition moments were calculated for the singlet and triplet molecular states contributing to free-free and free-bound absorption in the far wings of the Lyman β£ and Lyman β€ lines of hydrogen atom perturbed by another hydrogen atom in its ground state. Results are
Ab initio CI electronic dipole transition moments have been calculated for the transitions between singlet states of the hydrogen molecule correlating asymptotically with HΓ°nlΓ ΓΎ HΓ°1sΓ (n ΒΌ 1; 2; 3). The investigated singlet-singlet transitions include the 30 Γ°n ΒΌ 3Γ inter-Rydberg transitions and th
## Abstract __Ab initio__ SCFβLCAOβMO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ