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Ion-molecule reactions: Theoretical studies of the [N-2+CO](+) system

Abstract : Suitable one-dimensional cuts of the six-dimensional potential energy functions (PEFs) of the lowest electronic states of N2CO+ have been performed in order to elucidate the crucial role of this charge-transfer complex ion during the reactive processes involving N-2/N-2(+) and CO+/CO. Specially, we are pointing out the importance of the vibronic couplings, the Renner-Teller interactions and the avoided crossings between these PEFs during these processes. These interactions are expected to mix all these electronic states, leading to the formation of atomic, diatomic, and triatomic species via the decomposition of the N2CO+ intermediate complex.
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Submitted on : Thursday, May 3, 2012 - 11:34:34 AM
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M. Hochlaf. Ion-molecule reactions: Theoretical studies of the [N-2+CO](+) system. Journal of Physical Chemistry A, American Chemical Society, 2004, 108 (22), pp.4978--4982. ⟨10.1021/jp048998y⟩. ⟨hal-00693975⟩



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