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
A modified LEPS surface for the ground state of the water molecule
β Scribed by Arthur Gauss Jr.
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 221 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
u= I,2 and 3) reported by Neumark et al. (
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
The Ii; ground state energy is calculated over the range of internuclear separation from R = 0.2 ZLLI to R = 8 .Q au, using a T,apIace transform-type wave function. he type functions with the weighting function f(~,p, (u) =&+9) 7 2 integral transform is made on Staterexp (-$NY/~). The electronic ene