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ID 17090
file
creator
Saito, Ko
Mitani, Masaki
Tahara, Fumitaka
Sunami, Tetsuji
Waki, Keiichiro
Senba, Yasunori
Pettersson, Lars G. M.
subject
x-ray absorption spectra
density functional theory
methylcyano esters, core-excitation
site-selectivity
NDC
Chemistry
abstract
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.
journal title
Journal of Electron Spectroscopy and Related Phenomena
volume
Volume 142
issue
Issue 2
start page
113
end page
119
date of issued
2005-02
publisher
Elsevier
issn
0368-2048
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2004 Elsevier Ltd.
relation is version of URL
http://dx.doi.org/10.1016/j.elspec.2004.10.002
department
Graduate School of Science