1. AB INITIO STUDY ON NONLINEAR OPTICAL PROPERTIES FOR SMALL DENDRITIC MOLECULES.
- Author
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Yamada, Satoru, Nakano, Masayoshi, Takahata, Masahiro, Kishi, Ryohei, Nitta, Tomoshige, and Yamaguchi, Kizashi
- Subjects
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PHYSICAL & theoretical chemistry , *DENDRITIC cells , *LYMPHOID tissue , *NITROGEN , *ATOMS , *MACROMOLECULES - Abstract
In a previous paper, we investigated static second hyperpolarizabilities (γ) of 1,4-phenylendiamine (PDA) and 4,4′-diaminodiphenylamine (DADPA), which is considered to be the simplest model for extended dendrimers including linking nitrogen (N) atoms, using the ab initio molecular orbital (MO) methods.1 The γ value was shown to be drastically changed by linking via a N atom and/or the introduction of positive charges. In this study, we investigate the applicability of the density functional (DF) methods to the calculation of γ. It is found that although the DF methods can reproduce γ value and their nonlinear enhancement for neutral state at the CCSD(T) level, they are insufficient to reproduce reliable γ values of their charged states. [ABSTRACT FROM AUTHOR]
- Published
- 2004
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