Premium
Linear phosphorus–boron chains: model system with huge electronic first hyperpolarizability
Author(s) -
Jacquemin Denis,
Medved′ Miroslav,
Perpète Eric A.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20501
Subject(s) - hyperpolarizability , delocalized electron , ab initio , electronic correlation , boron , computational chemistry , chemistry , asymmetry , chain (unit) , molecular physics , materials science , chemical physics , electron , physics , quantum mechanics , organic chemistry , molecule , polarizability
The 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