Refined potential-energy surfaces for the 2A" and à 2A' electronic states of the HO2 molecule
✍ Scribed by Jensen, P; Buenker, R J; Gu, J -P; Osmann, G; Bunker, P R
- Book ID
- 111651592
- Publisher
- NRC Research Press
- Year
- 2001
- Tongue
- English
- Weight
- 112 KB
- Volume
- 79
- Category
- Article
- ISSN
- 0008-4204
- DOI
- 10.1139/p01-018
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📜 SIMILAR VOLUMES
We report here an optimization of the parameters in an analytical representation of the potential energy function for the electronic ground state of the water molecule on the basis of experimental data. The calculations are carried out with the MORBID (Morse Oscillator Rigid Bender Internal Dynamics
The two lowest electronic states of NaO, have been studied using ab initio methods, including RHF SCF, CISD, Davidsoncorrected CISD, UHF SCF, UMPZ-UMP4, CASSCF, and CISD based on CASSCF natural orbitals, with basis sets ranging in qualityfmmNa( lls7p/7s5p), 0(9sSpld/5s3pld) toNa(l3slDp2dlf/7s6p2dlf)
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