An application of the full CCSDT coupled-cluster method to potential energy curves: The CH4→CH3+H dissociation
✍ Scribed by C. Sosa; J. Noga; G.D. Purvis III; R.J. Bartlett
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 666 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The potential energy surface for the dissociation of methane CH .-rCH; +H' is investigated using many-body perturbation theory (MBPT) and coupled-cluster (CC) methods including full CCSDT. Full fourth-order MBPT(4) based upon an unrestricted HartreeeFock reference function shows the characteristic rise in the 1 .S-3.0 A region due to spin contamination. The full CCSDT and its approximations based on a restrlcted Hartree-Fock sum higher-order correlation effects even m the 3.0-5.0 .& range, where degeneracy effects are quite large, essentially recovering UN the MR-CI correlation energy.