Abstract

AbstractThe longitudinal electronic static first hyperpolarizability of model linear phosphorus–boron chains is investigated using ab initio tools, including dynamic electron correlation corrections. The polymer presents an extremely large first hyperpolarizability (1700 × 10−30 esu per unit cell) that can be rationalized in terms of delocalization and asymmetry (unit cell and chain‐ends contributions). © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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