Theoretical study of the low‐lying states of trans‐1,3‐butadiene

Theoretical study of the low‐lying states of trans‐1,3‐butadiene

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Theoretical study of the low‐lying states of trans‐1,3‐butadiene

Show simple item record Serrano Andrés, Luis Sánchez Marín, José Nebot Gil, Ignacio José 2010-06-08T10:16:54Z 2010-06-08T10:16:54Z 1992
dc.language.iso en en
dc.relation en
dc.source SERRANO ANDRÉS, Luis ; SANCHEZ MARÍN, José ; NEBOT GIL, Ignacio. Theoretical study of the low‐lying states of trans‐1,3‐butadiene. En: Journal of Chemical Physics, 1992, vol. 97, no. 10 en
dc.subject Butadiene ; Ab Initio Calculations ; Configuration Interaction ; Perturbation Theory ; Energy Levels ; Molecular Orbital Method ; Polyenes ; Biology ; Chromophores en
dc.title Theoretical study of the low‐lying states of trans‐1,3‐butadiene en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.463521 en
dc.description.abstractenglish We present extensive ab initio calculations on the low‐lying electronic states of trans‐1,3‐butadiene within the multireference configuration interaction (MRCI) framework by selecting the configurations with a perturbative criterion. The X 1Ag ground state and 1 3Bu, 1 3Ag, 2 1Ag, and 1 1Bu valence excited states have been calculated at a fixed geometry. The results obtained are in good agreement with previous experimental and calculated values, and could help to understand polyene spectroscopy, photochemistry, and photophysics. The advantages of a MRCI method where the most important contributions to the total MRCI wave function, perturbatively selected, are treated variationally, and the remaining terms are evaluated by means of a perturbational approach, are also discussed. Furthermore, a criterion in order to build a correlation‐consistent configuration interaction space is stated and, therefore, a reliable approximation to achieve accurate energy differences is obtained. Several monoelectronic molecular‐orbital basis functions are tried in order to select the most adequate to describe each state. en
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