A theoretical determination of the dissociation energy of the nitric oxide dimer |
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Authors: | Remedios González-Luque Manuela Merchán Björn O. Roos |
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Affiliation: | (1) Departamento de Química Física, Universitat de València, Dr. Moliner 50, Burjassot, E-46100 València, Spain;(2) Department of Theoretical Chemistry, Chemical Centre, P.O.B. 124, S-22100 Lund, Sweden |
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Abstract: | Summary Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional (ACPF) approach. The optimal geometry computed at this level was found to be:r(NN)=2.284 Å,r(NO)=1.149 Å, and s5p3d2f] basis set, the BSSE was found to be 2 kJ/mol. |
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Keywords: | Nitric oxide dimer Dissociation energy Structure, ACPF Method |
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