The potential energy function of the ground electronic state of 16O2
β Scribed by Hajigeorgiou, Photos G.
- Book ID
- 120054413
- Publisher
- American Institute of Physics
- Year
- 2013
- Tongue
- English
- Weight
- 597 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
At the correlation-consistent polarized-valence quadruple-zeta complete active space self-consistent field second-order configuration interaction level of ab initio theory (cc-pVQZ CASSCF-SOCI), we calculated 129 points on the ground electronic state potential energy surface of the water dication H(
The potential energy surface for the electronic ground state of CO 2 is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm -1