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Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability

✍ Scribed by Masayoshi Nakano; Shinji Kiribayashi; Satoru Yamada; Isamu Shigemoto; Kizashi Yamaguchi

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 594 KB
Volume: 262
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)01051-2

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✦ Synopsis

The static second hyperpolarizabilities (~) for neutral, anion radical and dianion states for a symmetric condensed-ring conjugated system, i.e. pentalene, are calculated by the use of ab initio molecular orbital methods with extended basis sets. The dependence of electron correlation effects on 3' is investigated by using the hyperpolarizability density analysis. Remarkable differences in the 3' and the characteristics of the spatial contributions of 3' densities are observed for different electron correlation results and for different charged states of this system.

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