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- Publisher
- Wiley
- Copyright
- Copyright © 2003 Wiley Subscription Services, Inc., A Wiley Company
- ISSN
- 1001-604X
- eISSN
- 1614-7065
- DOI
- 10.1002/cjoc.20030210405
- Publisher site
- See Article on Publisher Site
Abstract
Time‐dependent density‐functional theory (TDDFT) has been applied to calculate the electronic structure and second‐order nonlinear optical (NLO) properties of some organic molecules. The two‐dimensional (2‐D) charge transfer characteristics of calculated molecules were studied and compared with corresponding experimental results. All the theoretical results agree well with the measurement. For 2‐D molecule with two‐fold symmetry, the dominant charge transfer is off‐diagonal, while for three‐fold symmetry 2‐D molecule, the dominant charge transfer is not only between branches and central group but also among branches.
Journal
Chinese Journal of Chemistry – Wiley
Published: Apr 1, 2003
Keywords: ; ; ;