| Texto completo | |
| Autor(es): |
Powell, Andrew D.
;
Dattani, Nikesh S.
;
Spada, Rene F. K.
;
Machado, Francisco B. C.
;
Lischka, Hans
;
Dawes, Richard
Número total de Autores: 6
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Chemical Physics; v. 147, n. 9 SEP 7 2017. |
| Citações Web of Science: | 5 |
| Resumo | |
The association/dissociation reaction path for ozone (O-2 + O <-> O-3) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated towards the complete basis set limit. Here, we report an analysis of comparisons between a variety of electronic structure methods including internally contracted and uncontracted MRCI (with and without Davidson corrections), as well as full configuration interaction quantum Monte Carlo, fixed-node diffusion Monte Carlo, and density matrix renormalization group. Published by AIP Publishing. (AU) | |
| Processo FAPESP: | 15/50018-9 - High-level quantum chemical investigations of defect structures in model graphene systems |
| Beneficiário: | Francisco Bolivar Correto Machado |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |