Linear phosphorus-boron chains:: Model system with huge electronic first hyperpolarizability

被引：13
|
作者：
Jacquemin, D [1 ]
Medved, M
Perpète, EA
机构：
[1] Univ Notre Dame, Lab Chim Theor Appl, Rue Bruxelles 61, B-5000 Namur, Belgium
[2] Matej Bel Univ, Fac Nat Sci, Dept Chem, SK-97400 Banska Bystrica, Slovakia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2005年 / 103卷 / 02期
关键词：
(hyper)polarizability; electron correlation; bond length alternation; phosphorus; boron;
D O I：
10.1002/qua.20501
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 X 10(-30) esu per unit cell) that can be rationalized in terms of delocalization and asymmetry (unit cell and chain-ends contributions). (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码：226 / 234
页数：9
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