MISC

2015年

Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

AIP Conference Proceedings
  • Ryohei Kishi
  • ,
  • Hiroaki Fujii
  • ,
  • Takuya Minami
  • ,
  • Yasuteru Shigeta
  • ,
  • Masayoshi Nakano

1642
開始ページ
530
終了ページ
534
記述言語
英語
掲載種別
DOI
10.1063/1.4906735

© 2015 AIP Publishing LLC. In this study, we apply the ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

リンク情報
DOI
https://doi.org/10.1063/1.4906735
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000354845400106&DestApp=WOS_CPL
URL
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85063830324&origin=inward
ID情報
  • DOI : 10.1063/1.4906735
  • ISSN : 0094-243X
  • SCOPUS ID : 85063830324
  • Web of Science ID : WOS:000354845400106

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