Calculation of interaction barriers using the energy density formalism
✍ Scribed by C. Ngô; B. Tamain; J. Galin; M. Beiner; R.J. Lombard
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 747 KB
- Volume
- 240
- Category
- Article
- ISSN
- 0375-9474
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📜 SIMILAR VOLUMES
A many-body perturbation theory based on the partitioning of the dimer Hamiltonian, formulated in an orthogonalized basis set, is used for the calculation of Ž . Ž . interaction energies at the Hartree᎐Fock HF level. Numerical results for the HF and 2 Ž . H O systems in selected geometries are prese
## Abstract We present results that compare the accuracy of the AM05 density functional (Armiento and Mattsson, Phys Rev B 2005, 72, 085108; Mattsson et al., J Chem Phys 2008, 128, 084714) to a set of chemical reaction energies. The reactions were generated from the singlet species in the well‐know