| Item type |
デフォルトアイテムタイプ_（フル）(1) |
| 公開日 |
2023-03-18 |
| タイトル |
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タイトル |
Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water |
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言語 |
en |
| 作成者 |
Takahashi, Osamu
Odelius, Michael
Nordlund, Dennis
Nilsson, Anders
Bluhm, Hendrik
Pettersson, Lars G. M.
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
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権利情報 |
Copyright (c) 2006 American Institute of Physics. |
| 内容記述 |
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内容記述 |
We report a new theoretical procedure for calculating Auger decay transition rates including effects of core-hole excited-state dynamics. Our procedure was applied to the normal and first resonant Auger processes of gas-phase water and compared to high-resolution experiments. In the normal Auger decay, calculated Auger spectra were found to be insensitive to the dynamics, while the repulsive character of the first resonant core-excited state makes the first resonantly excited Auger decay spectra depend strongly on the dynamics. The ultrafast dissociation of water upon O(1s)→4a1 excitation was analyzed and found to be very sensitive to initial vibrational distortions in the ground state which furthermore affect the excitation energy. Our calculated spectra reproduce the experimental Auger spectra except for the Franck-Condon vibrational structure which is not included in the procedure. We found that the Auger decay of OH and O fragments contributes to the total intensity, and that the contribution from these fragments increases with increasing excitation energy. |
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言語 |
en |
| 出版者 |
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出版者 |
American Institute of Physics |
| 言語 |
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|
言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 出版タイプ |
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|
出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関連情報 |
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識別子タイプ |
DOI |
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関連識別子 |
10.1063/1.2166234 |
| 関連情報 |
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|
識別子タイプ |
DOI |
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|
関連識別子 |
http://dx.doi.org/10.1063/1.2166234 |
| 収録物識別子 |
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収録物識別子タイプ |
ISSN |
|
収録物識別子 |
0021-9606 |
| 収録物識別子 |
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収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA00694991 |
| 開始ページ |
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開始ページ |
064307-1 |
| 書誌情報 |
Journal of Chemical Physics
Journal of Chemical Physics
巻 124,
号 6,
p. 064307-1-064307-9,
発行日 2006-02-10
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| 旧ID |
18823 |
JChemPhys_124_064307.pdf (574.1 KB)
