首页   按字顺浏览 期刊浏览 卷期浏览 Propagator Calculations of Electronic Spectra of Photochromic Spirooxazines
Propagator Calculations of Electronic Spectra of Photochromic Spirooxazines

 

作者: Yasuhiro Shigemitsu,   HansJørgen AA. Jensen,   Henrik Koch,   Jens Oddershede,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 2000）
卷期: Volume 345, issue 1  

页码: 89-94

 

ISSN:1058-725X

 

年代: 2000

 

DOI:10.1080/10587250008023900

 

出版商: Taylor & Francis Group

 

关键词: Spirooxazines;Polarization Propagator;RPA;SOPPA;CCLR;UV-spectra

 

数据来源: Taylor

 

摘要:

Theoretical investigations were carried out on a series of spirooxazines which are known to exhibit photochromism. The calculational results obtained using polarization-propagator basedab-initiomethods give fairly good qualitative predictions of the absorption maxima for this series of spirooxazines, however, the predicted shifts of the absorption maximum down the series is in the opposite direction of the experimental measurements. This is discussed.

 

点击下载:  PDF (274KB)



返 回