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Theoretical study of the triplet N-4 potential energy surface
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
2000 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 104, no 51, 11999-12005 p.Article in journal (Refereed) Published
Abstract [en]

The N-4 molecule in its triplet state has been studied using the DFT-B3LYP, CASSCF, and CCSD(T) computational methods. The previously reported C-s ((3)A ) minimum was not found to be stable using these methods. A D-2d ((3)A(1)) minimum was found to be the lowest energy triplet with a closed structure. This minimum is 20.2 kcal/mol higher in energy than T-d ((1)A(1)) N-4 at the CCSD(T)/cc-pVTZ//CCSD(T)/DZP level of theory. The barrier to dissociation has been estimated to ca. 7.5 kcal/mol from CAS(8,8)+MR-ACPF and CAS(8,8)+MR-AQCC calculations. CASSCF(12,12) calculations indicate that the open-chain N-4 Of C-2h (B-3(u)) symmetry is not stable. The open-chain C-s((3)A ) structure has been found to be a true minimum at all investigated levels of theory. It is 13.4 kcal/mol lower in energy than T-d ((1)A(1)) N-4 at the CCSD(T)/cc-pVTZ//CCSD(T)/DZP level.

Place, publisher, year, edition, pages
2000. Vol. 104, no 51, 11999-12005 p.
Keyword [en]
density-functional thermochemistry, basis-sets, molecular calculations, transition-state, scf method, atoms, exchange, hydrogen, systems, n6
URN: urn:nbn:se:kth:diva-20264DOI: 10.1021/jp002651nISI: 000166159900020OAI: diva2:338958
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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