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Ab initio spectroscopy and thermochemistry of the BN molecule

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The lowest1Σ+ and3Π states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest1Σ+ and3Π states lie extremely closely (T e≈100 cm−1) together; it is not clear which is the ground state. The very small separation should form a useful benchmark for basis sets and electron correlation methods. The dissociation energyD 0 is computed to be 103.9±2 kcal/mol. A self-consistent set of spectroscopic constants is derived from a combination of ab initio and experimental data. JANAF-style thermodynamic functions in the range 100–6000 K, including anharmonic, rovibrational coupling, centrifugal stretching, and spin-orbit coupling effects are computed using direct numerical summation over the 25 lowest electronic states. A modified procedure for the latter is outlined that reduces computer time by one or two orders of magnitude without compromise in accuracy.

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Authors and Affiliations

  1. Limburgs Universitair Centrum, Department SBM, Universitaire Campus, B-3590, Diepenbeek, Belgium

    J. M. L. Martin & J. P. François

  2. University of Antwerp (UIA), Institute for Materials Science, Department of Chemistry, Universiteitsplein 1, B-2610, Wilrijk, Belgium

    J. M. L. Martin & R. Gijbels

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  2. J. P. François
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  3. R. Gijbels
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Martin, J.M.L., François, J.P. & Gijbels, R. Ab initio spectroscopy and thermochemistry of the BN molecule. Z Phys D - Atoms, Molecules and Clusters 21, 47–55 (1991). https://doi.org/10.1007/BF01426617

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  • DOI: https://doi.org/10.1007/BF01426617

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