Theoretical analysis of third order polarizability enhancement of disubstituted diphenyl polyenes via oxidative doping
作者:
J. R. Tallent,
R. R. Birge,
C. W. Spangler,
K. O. Havelka,
期刊:
AIP Conference Proceedings
(AIP Available online 1992)
卷期:
Volume 262,
issue 1
页码: 191-203
ISSN:0094-243X
年代: 1992
DOI:10.1063/1.42652
出版商: AIP
数据来源: AIP
摘要:
The static field third order polarizability, &ggr;xxxx(0;0,0,0), is calculated for an oligomeric series of disubstituted diphenyl polyenes and their bipolarons by using INDO‐PSDCI finite perturbation procedures. Our procedures have the advantage of maintaining a degree of size consistency that is difficult to achieve by using the sum‐over‐states approach. The chain length dependance of &ggr;xxxx(0;0,0,0) is calculated to be 21.6N1.9×10−36esu and 20.1N2.3×10−36esu for the neutral and bipolaronic species, respectively, where N is the number of carbon atoms in the polyene chain. Although our calculations agree with previous studies that predict that a bipolaron will have an enhanced third order polarizability relative to the corresponding neutral polyene, the length dependance that we observe for both the neutral and bipolaronic species is much smaller than that predicted by previous literature investigations.
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