[K203-2am] 04. Physical Chemistry -Properties-

[K203-2am-02] Theoretical study on stacking structure dependence of charge density distributions in finite-sized stacks of π-conjugated molecules

^○Wataru Yoshida¹, Yasuteru Shigeta², Hiroshi Matsui³, Ryohei Kishi^1,4,5,6, Yasutaka Kitagawa^1,4,5,6,7 (1. Graduate School of Engineering Science, Osaka University, 2. Center for Computational Sciences (CCS), University of Tsukuba, 3. Osaka Institute of Public Health, 4. Research Center for Solar Energy Chemistry (RCSEC), Osaka University, 5. Quantum Information and Quantum Biology (QIQB), Osaka University, 6. Innovative Catalysis Science Division Institute for Open and Transdisciplinary Research Initiatives (ICS-OTRI), Osaka University, 7. Center for Spintronics Research Network (CSRN), Osaka University)

[Lang.] English

Keywords:quantum chemical calculation, intermolecular electronic conjugation, π-conjugated molecular aggregate, electronic oxidation state, charge transfer