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ID 19242
本文ファイル
著者
Tokue, Ikuo
Nanbu, Shinkoh
抄録(英)
In order to elucidate the ionization dynamics, in particular the vibrational distribution, of H2S+(A˜ ) produced by the Penning ionization of H2S with He*(2 3S) atoms, the Franck–Condon factors (FCFs) were presented for the H2S(X˜ )!H2S+(X˜ ,A˜ ) ionization and the H2S+(A˜ –X˜ ) transition, and Einstein's A coefficients were presented for the latter transition. The FCFs were obtained by quantum vibrational calculations using the global potential energy surfaces (PESs) of H2S(X˜ 1A1) and H2S+(X˜ 2B1 ,A˜ 2A1 ,B˜ 2B2) electronic states. 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 exhibit that the H2S+(X˜ ) state primarily populates the vibrational ground state since its equilibrium geometry is almost equal to that of H2S(X˜ ), while the bending mode (ν 2) is strongly enhanced for the H2S+(A˜ ) state; the maximum in the population is around ν 2=6 – 7. In the same manner, the bending progressions are expected to consist of the great part of the H2S+(A˜ –X˜ ) emission. A detailed comparison with the experimental study for this system is reported in the accompanying paper, Paper II.
掲載誌名
Journal of Chemical Physics
119巻
12号
開始ページ
5874
終了ページ
5881
出版年月日
2003-09-22
出版者
American Institute of Physics
ISSN
0021-9606
NCID
出版者DOI
言語
英語
NII資源タイプ
学術雑誌論文
広大資料タイプ
学術雑誌論文
DCMIタイプ
text
フォーマット
application/pdf
著者版フラグ
publisher
権利情報
Copyright (c) 2003 American Institute of Physics.
関連情報URL
部局名
理学研究科