Homeier, Herbert H. H. and Neef, M. D. (2000) Performance of the effective-characteristic-polynomial pi 2 method for diatomic molecules: Basis-set dependencies and vibrational levels. INTERNET JOURNAL OF CHEMISTRY, 3 (5-6). art. no.-5. ISSN 1099-8292
Full text not available from this repository. (Request a copy)Abstract
The performance of the recently introduced nu upsilon lambda lambda) is investigated for some diatomic molecules. For this end, ground state energies are calculated at the MP4 level for various basis sets of increasing size. With negligible extra effort, the pi 2, F4, and [212] estimators are obtained, together with information on the reliability of the basic perturbation series. (((1) under bar)). The results are compared to more expensive CCSD(T) results. Also, electronic energy hypersurfaces are calculated at these levels. As a further possibility to test the performance of the method, vibrational frequencies and other spectroscopic constants of diatomic molecules are calculated by fitting different analytic functions to the hypersurfaces obtained by different methods and compared to experimental data.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BODY PERTURBATION-THEORY; GROUND-STATE; CYCLIC POLYENES; HUBBARD-MODEL; PPP MODEL; CONSTRUCTION; ACCELERATION; CONVERGENCE; SERIES; ENERGY; correlation energy; perturbation theory; morse potential; anharmonicity constant; hypersurface; spectroscopic constants |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 May 2022 10:21 |
| Last Modified: | 24 May 2022 10:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/42760 |
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