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Theoretical Study on the Relationship between Spin Multiplicity Effects and Nonlinear Optical Properties of the Pyrrole Radical (C 4 H 4 N·)

✍ Scribed by Qiu, Yong-Qing; Fan, Hong-Ling; Sun, Shi-Ling; Liu, Chun-Guang; Su, Zhong-Min


Book ID
126477885
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
106 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract The static (hyper)polarizabilities of the dimer and trimer with diffuse excess electrons, [Li^+^[calix[4]pyrrole]Li^−^]~n~, are firstly investigated by the DFT(B3LYP) method in detail. For the dimer and trimer, a Li atom inside each calix[4]pyrrole unit is ionized to form a diffuse exce