Abstract
The results of multireference singles and doubles CI calculations of potential energy surfaces for hydrogen atom addition to O2, N2, and NO and recombination of OH + O are discussed. The errors due to the use of externally contracted CI and due to the neglect of correlation of O 2s and N 2s electrons are analyzed. Similarities and differences between the surfaces for the addition reactions are discussed. The calculated HN2 addition surface is used in a simple dynamical treatment (one-dimensional tunneling through an Eckart barrier) to estimate the lifetime of the HN2 species. The OH + O recombination potential is found to exhibit complex features which require that electrostatic forces (dipole-quadrupole) and chemical forces be treated consistently.
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© 1989 Kluwer Academic Publishers
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Walch, S.P., Rohlfing, C.M. (1989). Computed Potential Energy Surfaces for Chemical Reactions. In: Laganà, A. (eds) Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules. NATO ASI Series, vol 277. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0945-8_5
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DOI: https://doi.org/10.1007/978-94-009-0945-8_5
Publisher Name: Springer, Dordrecht
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