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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

Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces

http://hdl.handle.net/10191/6277
http://hdl.handle.net/10191/6277
444e62cd-2b11-4aa2-bf24-10039baafec0
名前 / ファイル ライセンス アクション
13_0006.pdf 13_0006.pdf (1.2 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 Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces
タイトル
言語 en
タイトル Vibrational energies for the X 1A1, Ã 1B1, and B 1A1 states of SiH2/SiD2 and related transition probabilities based on global potential energy surfaces
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 6641

Tokue, Ikuo

Search repository
Yamasaki, Katsuyoshi

× Yamasaki, Katsuyoshi

WEKO 6642

Yamasaki, Katsuyoshi

Search repository
Nanbu, Shinkoh

× Nanbu, Shinkoh

WEKO 6643

Nanbu, Shinkoh

Search repository
著者別名
識別子 6644
識別子Scheme WEKO
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 1A1 systems of SiH2 and SiD2 to analyze the X→Ã→B photoexcitation. The 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 SiH2(X1A1,Ã1B1,B1A1) electronic states and the electronic transition moments for the X-Ã, X-B, and Ã-B system. 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 interpolation. The obtained FCFs for the X-à and Ã-B systems exhibit that the bending mode is strongly enhanced in the excitation since the equilibrium bond angle greatly varies with the three states; the barrier to linearity is evaluated to be 21 900 cm–1 for the X state, 6400 cm–1 for the à state, and 230–240 cm–1 for the B state. The theoretical lifetimes for the pure bending levels of the à and B states were calculated from the fluorescence decay rates for the Ã-X, B-Ã, and B-X emissions.
書誌情報 Journal of Chemical Physics
en : Journal of Chemical Physics

巻 122, 号 144307, p. 144307-1-144307-10, 発行日 2005
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/10.1063/1.1876112
権利
権利情報 ©2005 American Institute of Physics
著者版フラグ
値 publisher
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