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(
A calculated (KrO2)+ ground-state potential energy surface
β Scribed by B. Ramiro Diaz; P. Wahnon; V. Sidis
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 435 KB
- Volume
- 212
- Category
- Article
- ISSN
- 0009-2614
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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
Potential energy surface for methyl fluoride dimer has been studied theoretically with ab initio molecular orbital method, using a 4-31G basis set. Dimer dissociation energies, Mulliken electronic populations, and dipole moments were obtained.
Ab initio calculations elucidating the structure and the ring opening process of the cyclic CO, isomer are reported. An accurate electronic wavefunction is obtained by including all 16 valence electrons in the FORS model consisting of MCSCF calculations in the full space of all possible symmetry-res
We report here the determination of a new potential energy surface for the electronic ground state of the H 2 Te molecule by fitting to an extensive set of very recent experimental spectroscopic data (see J.-M. Flaud, P. Arcas, H. Bu Β¨rger, O. Polanz, and L. Halonen, J. Mol. Spectrosc. 183, 310-335