Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Suguru Ohta, Masahito Nate, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Hideaki Takahashi, Shin ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

We investigate the longitudinal static second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems. The intersite interaction effects on the average diradical character and size dependences of γ are examined using hydrogen chain models (H2n) with different chain lengths and bond-length alternations (BLA) by the ab initio MO full-CI and coupled cluster methods. These systems exhibit significant enhancement of γ/n in the small average diradical character region compared to diradical H2. The BLA is found to reduce the maximum γ/n and to move the diradical character giving the maximum γ/n to intermediate region. These systems also show remarkable chain-length dependences of γ/n (comparable to those of closed-shell systems) in the small average diradical character region.

Original languageEnglish
Pages (from-to)473-479
Number of pages7
JournalChemical Physics Letters
Volume432
Issue number4-6
DOIs
Publication statusPublished - 2006 Dec 11
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ'. Together they form a unique fingerprint.

Cite this