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Studies of the solvent effect on the molecular hyperpolarisabilities of organic molecules

 

作者: Wojciech Bartkowiak,   Józef Lipiński,  

 

期刊: Advanced Materials for Optics and Electronics  （WILEY Available online 1996）
卷期: Volume 6, issue 5‐6  

页码: 248-254

 

ISSN:1057-9257

 

年代: 1996

 

DOI:10.1002/(SICI)1099-0712(199609)6:5/6<248::AID-AMO250>3.0.CO;2-U

 

出版商: John Wiley&Sons Ltd.

 

关键词: first hyperpolarisability;sum‐over‐states (SOS) formalism;solvent effect;LD/MC approach;betaine

 

数据来源: WILEY

 

摘要:

AbstractThe static and frequency‐dependent first hyperpolarisabilities (β) of three phenoxidepyridinium derivatives and Reichardt's betaine (ET30) have been computed in the gas phase and in aqueous solvent. The sum‐over‐states formalism is used to calculate individual components of the β‐tensors. The solvent effect was included via the Langevin dipole/Monte Carlo (LD/MC) approach. The influence of molecular geometry on the β‐tensors of betaine was investig

 

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