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 journalArticle

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 - 17 Jan 2008

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alternations
Bond length
Bearings (structural)
Defects
Excitation energy
defects
Molecular orbitals
Chain length
Density functional theory
Hydrogen
molecular orbitals
density functional theory
hydrogen
excitation
energy

Cite this

Takebe, Akihito ; Nakano, Masayoshi ; Kishi, Ryohei ; Nate, Masahito ; Takahashi, Hideaki ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith. / Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect. In: Chemical Physics Letters. 2008 ; Vol. 451, No. 1-3. pp. 111-115.
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Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect. / Takebe, Akihito; Nakano, Masayoshi; Kishi, Ryohei; Nate, Masahito; Takahashi, Hideaki; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith.

In: Chemical Physics Letters, Vol. 451, No. 1-3, 17.01.2008, p. 111-115.

Research output: Contribution to journalArticle

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