Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I: Static Third-Order Hyperpolarizabilities of First- Transition-Metal and Metal-Methylene Cations

Isamu Shigemoto Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Masayoshi Nakano Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Satoru Yamada Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Shinji Kiribayashi Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Kizashi Yamaguchi Department of Chemistry, Faculty of Science, Osaka University, Toyonaka, Osaka, 560, Japan

Abstract

Various 06 initio electron-correlation methods with several extended basis sets were applied to calculate static third-order hyperpolarizabilities (γ's) of first-transition-metal and metal-methylene cations. We found remarkable dependences of γ's on electron correlations and basis sets for these systems. The results also indicated that γ's of these systems were largely influenced by their electronic configurations.

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Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I: Static Third-Order Hyperpolarizabilities of First- Transition-Metal and Metal-Methylene Cations

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Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I: Static Third-Order Hyperpolarizabilities of First- Transition-Metal and Metal-Methylene Cations

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