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First hyperpolarizability of polyaminoborane and polyiminoborane oligomers

Journal of Physical Chemistry A, ISSN: 1089-5639, Vol: 108, Issue: 42, Page: 9260-9266
2004
  • 28
    Citations
  • 0
    Usage
  • 18
    Captures
  • 0
    Mentions
  • 0
    Social Media
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Metrics Details

  • Citations
    28
    • Citation Indexes
      28
  • Captures
    18

Article Description

The nonlinear optical properties of polyaminoborane, -(NH -BH ) -, andpolyiminoborane, -(NH-BH) -, oligomers aie studied by using ab initio schemes, taking explicitly into account the dynamic electron correlation effects. We report the evolution with chain length of the geometries, charges, dipole moments, polarizabilities, and first hyperpolaiizabilities of both systems. The first hyperpolarizabilities are rationalized in terms of the delocalization/asymmetry interplay.

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