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• W2052933395 abstract "A b initio potential energy surfaces (PESs) of the charge-transfer reaction F++CO→F+CO+, studied experimentally by Kusunoki and Ishikawa [J. Chem. Phys. 82, 4991 (1985)], are calculated by the MRSD-CI method using the DZP basis set. Six low-lying triplet A′ and six A″ states, correlated to the initial state F+(3P)+CO(X 1Σ+), the final state F(2P) + CO+(A 2Π) and the ground state F(2P)+CO+ (X 2Σ+ ), are investigated for full three-dimensional interactions between the F atom and the CO molecule. The mechanism of charge transfer is discussed based on the PES characteristics and the nonadiabatic coupling elements between the initial and relevant final states. A simple theoretical model which emphasizes the importance of the nonadiabatic transition along the CO vibrational coordinate is presented to interpret the vibrational excitation of the product CO+ (A)." @default.
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• W2052933395 date "1990-02-15" @default.
• W2052933395 modified "2023-10-18" @default.
• W2052933395 title "<i>A</i><i>b</i> <i>i</i><i>n</i><i>i</i><i>t</i><i>i</i><i>o</i> potential energy surfaces of charge‐transfer reactions: F⁺+CO→F+CO⁺" @default.
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• W2052933395 doi "https://doi.org/10.1063/1.457942" @default.
• W2052933395 hasPublicationYear "1990" @default.
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