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- W2015248448 abstract "The potential hole of the lowest singlet excited-state potential surface of ethylene is explored through non-empirical double zeta calculations. In these highly unsymmetrical geometries the closed-shell SCF description is relevant and further extensive Cl brings only small geometry changes. The negative center is strongly pyramidalized. One HC+ bond rotates to avoid the H2C− group. The minimum appears to lie 134 kcalmol above the ground-state minimum. The charge distribution and the geometry of the CH2 fragments suggest that the excited state might be viewed as a two-carbene adduct, a barrierless route actually leads from two singlet methylenes to the singlet excited-state minimum of ethylene." @default.
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- W2015248448 date "1980-06-01" @default.
- W2015248448 modified "2023-10-16" @default.
- W2015248448 title "The zwitterionic singlet excited state of ethylene as a singlet methylene dimer" @default.
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- W2015248448 doi "https://doi.org/10.1016/0009-2614(80)80302-2" @default.
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