The dissociation energy of N2

Autor: Jan Almlöf, Bradley J. Deleeuw, Per E. M. Siegbahn, Charles W. Bauschlicher, Peter R. Taylor
Rok vydání: 2009
Předmět:
Zdroj: International Journal of Quantum Chemistry. 36:345-354
ISSN: 1097-461X
0020-7608
DOI: 10.1002/qua.560360838
Popis: The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.
Databáze: OpenAIRE
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