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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 7911-7917 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital calculations up to the coupled-cluster level with the aug-cc-pVQZ basis set allowed us to have a new look at the electron affinity of nitrous oxide (N2O) resulting in a detection of a new N2O− entity, and thereby a novel mechanism for the dissociative electron attachment process, N2O+e−→N2+O−. Addition of an electron to the linear N2O ground state (X 1Σ+) leads first to an open-chain bound anion which lies 25 kJ/mol above the neutral. Upon a cyclization of the open anion with an additional energy barrier of 25 kJ/mol, a cyclic anionic species is formed which is more stable than the open isomer and lies now, at most, 3 kJ/mol above the neutral ground state (the transition structure for cyclization being 50 kJ/mol above neutral N2O). The cyclic anionic species constitutes a weak complex between N2 and O− characterized by a binding energy of only 16 kJ/mol. The electronic structure of the anion complex is analyzed, a number of earlier experimental results are clarified and a resolution for the long-standing disagreement between experiment and theory around the electron affinity of N2O is proposed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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