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• W2017207402 abstract "The potential-energy surfaces of C3 and C3− in the ground and some low-lying excited states are investigated by the CASSCF and MRD-CI methods to clarify the features of the isomerizations between the linear and bent structures. In addition, the asymmetric linear structures corresponding to the antisymmetric stretching mode in the Ã1Πu state are examined. It is shown that the ã3Πu state of C3 is isomerized into the equilateral triangle structure via an asymmetric transition state. Also, the central barrier height (215 cm−1) calculated for the double-minimum potential of Ã1Πu agrees reasonably well with the experimental data (284.3 cm−1)." @default.
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• W2017207402 date "1999-10-01" @default.
• W2017207402 modified "2023-10-14" @default.
• W2017207402 title "Ab initio molecular orbital study of the isomerization reaction surfaces of C3 and C3−" @default.
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• W2017207402 doi "https://doi.org/10.1016/s0009-2614(99)00861-1" @default.
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