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The Potential Energy Surface for the Electronic Ground State of H2Se Derived from Experiment

✍ Scribed by P. Jensen; I.N. Kozin


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
898 KB
Volume
160
Category
Article
ISSN
0022-2852

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πŸ“œ SIMILAR VOLUMES


A Potential Energy Surface for the Elect
✍ P.C. GΓ³mez; Per Jensen πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 English βš– 312 KB

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

The Low-Energy Part of the Potential Fun
✍ S.A. Tashkun; P. Jensen πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 596 KB

We have used the MOR BID Hamiltonian and computer program (P. Jensen, J. Mol. Spectrosc. 128, 478-501. 1988; J. Chem. Soc. Faraday Trans. 2 84, 1315-1340. 1988; in "Methods in Computational Molecular Physics" (S. Wilson and G. H. F. Diercksen, Eds.), Plenum, New York, 1992 ) to refine the potential

A potential energy surface for the elect
✍ Yuhui Lu; Daiqian Xie; Guosen Yan πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 168 KB πŸ‘ 2 views

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 H2O++ Ground State Potential Energy
✍ P.R. Bunker; Ota Bludsky; Per Jensen; S.S. Wesolowski; T.J. Van Huis; Y. Yamaguc πŸ“‚ Article πŸ“… 1999 πŸ› Elsevier Science 🌐 English βš– 97 KB

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(

Rotation–vibration energy levels from re
✍ D. Belmiloud; M. Jacon πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 149 KB πŸ‘ 2 views

Using recently published potential energy surfaces, rovibrational energy levels are computed for the ground electronic states of H O and NO , using three-2 2 Ε½ . dimensional discrete variable representation DVR algorithms. Calculations are presented for H O to demonstrate the accuracy of these algor

A Refined Potential Energy Surface for t
✍ P. Jensen; S.A. Tashkun; V.G. Tyuterev πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 949 KB

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