The equilibrium geometries, excitation energies, force constants and vibrational frequencies for several low-lying electronic states X 'A,, 'B,, 3BI, 'AZ, 'A,, lBt and 'B, of the NF$ ion have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculation excitati
A theoretical study of the bound electronic states of the C−2 negative ion
✍ Scribed by Monika Zeitz; Sigrid D. Peyerimhoff; Robert J. Buenker
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 612 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Configuration interaction calculations arc employed to stud> the X 'Z",. A 'II,, B *SC,, "Z: and 4Au states of the Cg ion. The results are in good quantitative agreement with experimental tind?ngs for the Herrberg-Lagerquist (*c:-"~~) bands and predict a Te value for the 'IIu state of onl) 0.40 eV; corresponding tmnsition moment results are obtained&a function of CC distance_ The CI electron affinity is 3.43 eV, in good ngreement v.ith the most recent rxperiment.tl estimate for this quantity_
📜 SIMILAR VOLUMES
We have calculated the electronic states of Rb 2 by multireference configuration interactions using the averaged relativistic effective small-core potential and the core-polarization potential. The potential energy curves for a large number of states dissociating into from 5s + 5s up to 7s + 5s asym