Potential surface topology of a butene—gold atom system in the ground state
✍ Scribed by D. A. Pichugina; A. F. Shestakov; N. E. Kuz’menko
- Book ID
- 106520902
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 536 KB
- Volume
- 57
- Category
- Article
- ISSN
- 1573-9171
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📜 SIMILAR VOLUMES
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.
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