Theoretical study on the second hyperpolarizabilities of one-dimensional heteronuclear transition-metal–metal bonded systems: Metal alignment effects

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書誌事項

公開日
2015-11
資源種別
journal article
権利情報
  • https://www.elsevier.com/tdm/userlicense/1.0/
  • https://www.elsevier.com/legal/tdmrep-license
DOI
  • 10.1016/j.cplett.2015.10.011
公開者
Elsevier BV

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説明

Abstract We investigate the diradical character (y) dependences of the second hyperpolarizabilities (γ) in one-dimensional heterotetranuclear metal–metal bonded systems composed of Cr(II) and/or Mo(II) with various alignments using the spin-unrestricted coupled-cluster method. These species are found to exhibit a bell-shape variation of γ for y as well as dominant dσ-electron contribution to the maximum γ (γmax), which are also observed in other metal chain systems. The ratios of the γmax between these systems are shown to attain about 3.5 at the maximum due to the charge distribution. This result indicates that the γ values can be efficiently controlled by the metal alignment.

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