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  1. 050 理学部
  2. 10 学術雑誌論文
  3. 10 査読済論文
  1. 0 資料タイプ別
  2. 01 学術雑誌論文

The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces

http://hdl.handle.net/10191/6274
http://hdl.handle.net/10191/6274
19e3a277-2f1b-42d1-90a0-d83b3f1a6eb9
名前 / ファイル ライセンス アクション
13_0003.pdf 13_0003.pdf (1.3 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2008-04-23
タイトル
タイトル The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces
タイトル
タイトル The vibrational structure of the X 1A1−à 1B1 and à 1B1−B 1A1 band systems of GeH2/GeD2 based on global potential energy surfaces
言語 en
言語
言語 eng
資源タイプ
資源 http://purl.org/coar/resource_type/c_6501
タイプ journal article
著者 Tokue, Ikuo

× Tokue, Ikuo

WEKO 6629

Tokue, Ikuo

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Ebina, Shingo

× Ebina, Shingo

WEKO 6630

Ebina, Shingo

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Kanai, Megumi

× Kanai, Megumi

WEKO 6631

Kanai, Megumi

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Nanbu, Shinkoh

× Nanbu, Shinkoh

WEKO 6632

Nanbu, Shinkoh

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著者別名
識別子Scheme WEKO
識別子 6633
姓名 徳江, 郁雄
抄録
内容記述タイプ Abstract
内容記述 Transition probabilities were evaluated for the X 1A1−à 1B1 and à 1B1−B 1A systems of GeH2 and GeD2 to analyze the X→Ã→B photoexcitation. Franck-Condon factors (FCFs) and Einstein's B coefficients were computed by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of the X 1A1, à 1B1, and B 1A1 electronic states and the transition dipole moments for the X−à and Ã−B systems. The global PESs were determined by the multireference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard [Proceedings of the 1968 23rd ACM National Conference (ACM, New York, 1968)] interpolation. The barriers to linearity correcting the spin-orbit interaction are evaluated to be 22 000 cm−1 for the X state, 6300 cm−1 for the à state, and 560 cm−1 for the B state. The obtained FCFs for the X−à and Ã−B systems indicate that the bending mode is strongly enhanced in the excitation since the equilibrium bond angle greatly varies within the three states. The photoexcitation and fluorescence spectra calculated for the X−à system agree well with the observed spectra. The theoretical lifetimes for lower vibrational levels of the à and B states were calculated from the fluorescence decay rates for the Ã−X, B−Ã, and B−X emissions, and the lifetimes for the à state are in good agreement with the observed values except those affected by predissociation.
書誌情報 Journal of Chemical Physics
en : Journal of Chemical Physics

巻 126, 号 044313, p. 044313-1-044313-10, 発行日 2007-01
出版者
出版者 American Institute of Physics
ISSN
収録物識別子タイプ ISSN
収録物識別子 00219606
書誌レコードID
収録物識別子タイプ NCID
収録物識別子 AA00694991
DOI
識別子タイプ DOI
関連識別子 info:doi/10.1063/1.2431653
権利
権利情報 ©2007 American Institute of Physics
著者版フラグ
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