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Clearly, for a very large ring (formula presented) ring will become identical to the Peierls distortion of the infinite chain
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Clearly, for a very large ring (formula presented) ring will become identical to the Peierls distortion of the infinite chain.
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MOLPRO 1994 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor
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MOLPRO 1994 is a package of ab initio programs written by H.-J. Werner and P.J. Knowles with contributions from J. Almlöf, R. D. Amos, A. Berning, C. Hampel, R. Lindh, W. Meyer, A. Nicklass, P. Palmieri, K. A. Peterson, R. M. Pitzer, H. Stoll, A. J. Stone, and P. R. Taylor.
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See, e.g., the discussion on pp. 503 and 504 of the book by Salem (Ref. 25 above). Also see
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85038346555
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a BN chain with equal bond lengths, there are no degenerate (formula presented) bands at the Fermi level, because the (formula presented) orbitals constituting the bands are located on different atomic species (B and N). Thus, all the occupied bands are doubly filled and the system is an insulator. A similar reasoning explains the insulating nature of polyiminoborane with equidistant atoms, as compared to trans polyacetylene without bond alternation
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In a BN chain with equal bond lengths, there are no degenerate (formula presented) bands at the Fermi level, because the (formula presented) orbitals constituting the bands are located on different atomic species (B and N). Thus, all the occupied bands are doubly filled and the system is an insulator. A similar reasoning explains the insulating nature of polyiminoborane with equidistant atoms, as compared to trans polyacetylene without bond alternation.
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