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ID 17049
file
creator
Yamanouchi, Saiko
Yamamoto, Keisuke
Tabayashi, Kiyohiko
NDC
Chemistry
abstract
X-ray absorption spectra of small formic acid clusters, (HCOOH)n, n=1-4, were examined theoretically within the framework of density functional theory. For monomer, assignment of the first peak around 532 eV was consistent with the experiment, whereas the second peak around 535 eV was assigned to a mixture of three bands, O1s (C=O) →σ*(OH), O1s (OH) →π*(OH), and O1s (OH) →σ*(OH) excitations. For the dimer, relative intensities of the oscillator strengths of O1s (C=O) and O1s (OH) →σ*(OH) excitations decrease due to strong hydrogen bond formation, whereas those of O1s (C=O) and O1s (OH) →π*(C=O) excitations are insensitive to the dimerization.
journal title
Chemical Physics Letters
volume
Volume 419
issue
Issue 4-6
start page
501
end page
505
date of issued
2006-02
publisher
Elsevier
issn
0009-2614
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) 2006 Elsevier Ltd.
relation url
department
Graduate School of Science