Theoretical study of the X-ray absorption spectra of small formic acid clusters
Chemical Physics Letters Volume 419 Issue 4-6
Page 501-505
published_at 2006-02
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| File | |
| Title ( eng ) |
Theoretical study of the X-ray absorption spectra of small formic acid clusters
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| Creator |
Yamanouchi Saiko
Yamamoto Keisuke
Tabayashi Kiyohiko
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| Source Title |
Chemical Physics Letters
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| Volume | 419 |
| Issue | 4-6 |
| Start Page | 501 |
| End Page | 505 |
| 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.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier
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| Date of Issued | 2006-02 |
| Rights |
Copyright (c) 2006 Elsevier Ltd.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0009-2614
[DOI] 10.1016/j.cplett.2005.12.027
[NCID] AA00602122
[DOI] http://dx.doi.org/10.1016/j.cplett.2005.12.027
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