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The zwitterionic singlet excited state of ethylene as a singlet methylene dimer

✍ Scribed by Georges Trinquier; Jean-Paul Malrieu

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 507 KB
Volume: 72
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80302-2

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✦ Synopsis

Tht potentml hoIe of the lowest singlet ewxted-state potentml surface of ethylene IS explored through nonempnlcal double zeta calculations In these Iu@y unsymmetrxrd geometries the closedshell SCF descnptlon IS relevant and further extenswe CI brings only small geometry changes. The negatwe center is strongly pyrarmdtied. One HC* bond rotates to avoid the H2C-@oup The mnumum appears to Lie 131 kcaI/mol above the groundstate muumum. The charge dlstrlbutlon and the geometry of the CH2 fnqments suggest that the excited state mght be rlewed as a twoc;lrbene adduct, a barrIerless route actually leads from two s&et methylenes to the smget ewltedstate minimum of ethylene.

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