CALCULATIONS OF THE ABSORPTION AND EMISSION-SPECTRA OF P-N,N-DIMETHYLAMINOBENZONITRILE AND ANALOGS IN SOLUTION

被引：19
作者：
BROO, A
ZERNER, MC
机构：
来源：
THEORETICA CHIMICA ACTA | 1995年 / 90卷 / 5-6期
关键词：
ABSORPTION SPECTRA; EMISSION SPECTRA; P-N; N-DIMETHYLAMINOBENZONITRILE; SELF-CONSISTENT REACTION FIELD;
D O I：
10.1007/s002140050079
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：
A self-consistent reaction field (SCRF) method that accounts for full electronic relaxation of the initial and final state in an electron transition is derived. The absorption and emission spectra of p-N,N-dimethylaminobenzonitrile (DMABN) and 6-cyanobenzquinuclidine (CBQ) are calculated in different solvents as a test of the method. The results from the fully relaxed SCRF method compare very well with results from a first-order relaxation SCRF model as well as with the experimental absorption and emission spectra of the two molecules considered in detail in this work.
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页码：383 / 395
页数：13
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