Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect

Akihito Takebe, Masayoshi Nakano, Ryohei Kishi, Masahito Nate, Hideaki Takahashi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The longitudinal static second hyperpolarizability (γ) has been investigated for models (H3+ and H5+) open-shell singlet one-dimensional systems bearing a charged defect. Using various ab initio molecular orbital and density functional theory methods, the γ values of these cationic symmetric hydrogen chain models having different bond-length alternations (BLAs) are analyzed as a function of the average diradical character as well as by adopting the summation-over-states scheme. These systems exhibit negative γ values, of which the amplitudes increase nonlinearly with the average diradical character while the chain-length dependence is enhanced by increasing the BLAs. This dependence of γ with the diradical character is mostly dictated by the strong decrease of the excitation energies.

Original languageEnglish
Pages (from-to)111-115
Number of pages5
JournalChemical Physics Letters
Volume451
Issue number1-3
DOIs
Publication statusPublished - 2008 Jan 17
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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