General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes
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General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes

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General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes

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dc.contributor.author Nebot Gil, Ignacio José
dc.contributor.author Malrieu, Jean Paul
dc.date.accessioned 2010-06-14T09:30:02Z
dc.date.available 2010-06-14T09:30:02Z
dc.date.issued 1982
dc.identifier.uri http://hdl.handle.net/10550/12962
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000077000005002475000001&idtype=cvips&prog=normal&doi= en
dc.source NEBOT GIL, Ignacio ; MALRIEU, Jean Paul. General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes. En: Journal of Chemical Physics, 1982, vol. 77, no. 5 en
dc.subject Polyenes ; Self−Consistent Field ; Electronic Structure ; Excited States en
dc.title General occurrence of polar twisted minima in the ionic singlet excited surfaces of polyenes en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA en
dc.identifier.doi 10.1063/1.444118 en
dc.description.abstractenglish Except for a few cases, the lowest closed shell SCF solutions for the twisted geometries of polyenes involves delocalized nonpolarized MO’s, and represents a meaningless mixture of radicalar gound state and ionic excited states. Higher (quasi) solutions allow a realistic approach of the polarized ionic states. Orthogonality to the radicalar ground state may be imposed without important loss of energy. Further extensive CI does not modify significantly the situation. These statements are illustrated through ab initio calculations of butadiene and hexatriene. This approach allows us to show that slight distortions stablize polar minima even in ’’homosymmetric’’ molecules such as all‐trans hexatriene twisted around the central bond. The existence of polar twisted minima in the ionic singlet excited surfaces of polyenes seems therefore a general phenomenon. en
dc.description.private Ignacio.Nebot@uv.es en

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