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A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1989 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 35, no 6, 813-825 p.Article in journal (Refereed) Published
Abstract [en]

The ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8–8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.

Place, publisher, year, edition, pages
1989. Vol. 35, no 6, 813-825 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-143952DOI: 10.1002/qua.560350617ISI: A1989U831100014OAI: oai:DiVA.org:uu-143952DiVA: diva2:394306
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2017-12-11Bibliographically approved

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Lindh, Roland

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