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ID 17090
本文ファイル
著者
Saito, Ko
Mitani, Masaki
Tahara, Fumitaka
Sunami, Tetsuji
Waki, Keiichiro
Senba, Yasunori
Pettersson, Lars G. M.
キーワード
x-ray absorption spectra
density functional theory
methylcyano esters, core-excitation
site-selectivity
NDC
化学
抄録(英)
Density functional theory (DFT) has been applied to simulate core-excited photoabsorption spectra for some methylcyano esters within a transition potential (TP) framework. Our calculations for methylcyano formate at the N and O K-edges are consistent with previous experimental spectra. For methylcyano acetate the photoabsorption spectra at the N and O K-edges were reinvestigated experimentally. Contrary to the previous experiment, only one main peak was observed at the N K-edge and this peak was assigned to N(1s) →π* excitation. This result was supported by our theoretical calculations. The general trends in the x-ray absorption spectra and the site-specific bond scission of methylcyano esters at the N and O K-edges are also discussed.
掲載誌名
Journal of Electron Spectroscopy and Related Phenomena
142巻
2号
開始ページ
113
終了ページ
119
出版年月日
2005-02
出版者
Elsevier
ISSN
0368-2048
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
author
権利情報
Copyright (c) 2004 Elsevier Ltd.
関連情報URL(IsVersionOf)
http://dx.doi.org/10.1016/j.elspec.2004.10.002
部局名
理学研究科