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Ab initio study of boron, nitrogen, and boron-nitrogen clusters. I. Isomers and thermochemistry of B, BN, BN, and N

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 90, Issue: 11, Page: 6469-6485
1989
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  • Citations
    119
    • Citation Indexes
      119
  • Captures
    8

Article Description

For a number of different structures and states of B, B N, BN, and N, optimum geometries and harmonic spectra were obtained at the HF/6-31G* level. The relative stability of the isomers was determined using full fourth-order Møller-Plesset theory, both with and without spin projection, as well as coupled cluster methods. Estimates for the dissociation energies are based on scaled CCD + ST(CCD) binding energies. Koopmans' vertical ionization potentials and Mulliken charge distributions, both at the UHF/6-31G* level, are quoted for the most stable isomers. B is found to be an equilateral triangle in its A′ \ground state. BN has a symmetric linear arrangement in its Σ ground state with an extremely low bending frequency (73 cm ), and an unusually low vertical ionization potential (6.75 eV). Its asymmetric stretching (2021 cm) is found to be extremely intense (8782 km mol). BN has four rather closely spaced states, of which an isosceles triangle is the absolute minimum ( A state). However, at high temperatures, an asymmetric linear arrangement (Π state) is found to have equal importance, whereas a Σ state plays a role there too. The same theoretical methods correctly predict for N a symmetric linear arrangement in the Π ground state; the spectroscopic constants are found to be in reasonable agreement with experiment. Estimated dissociation energies (expected accuracy ± 4 kcal mol) are: B 197.9, BN 265.0, BN 224.9, N 210.1 kcal mol. From a statistical thermodynamical analysis, B is stable against dissociation to B and B up to very high temperatures, BN is extraordinarily stable, whereas BN and N dissociate spontaneously to B + N and N + N at all temperatures. From these results, the presence of BN and B, the high abundance of BN, as well as the absence of BN and N in laser mass spectra of boron nitride is explained. © 1989 American Institute of Physics.

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