| 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 |
|
|
タイトル |
Core-to-Rydberg band shift and broadening of hydrogen bonded ammonia clusters studied with nitrogen K-edge excitation spectroscopy |
|
言語 |
en |
| 作成者 |
Yamanaka, Takeshi
Tabayashi, Kiyohiko
Takahashi, Osamu
Tanaka, Kenichiro
Namatame, Hirofumi
Taniguchi, Masaki
|
| アクセス権 |
|
|
アクセス権 |
open access |
|
アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
|
|
権利情報 |
(c) 2012 American Institute of Physics |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
ammonia |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
association |
| 主題 |
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主題Scheme |
Other |
|
主題 |
binding energy |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
density functional theory |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
hydrogen bonds |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
intermolecular mechanics |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
molecular clusters |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
orbital calculations |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
red shift |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
resonant states |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
Rydberg states |
| 主題 |
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|
主題Scheme |
Other |
|
主題 |
spectral line broadening |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
time of flight mass spectra |
| 主題 |
|
|
主題Scheme |
Other |
|
主題 |
X-ray absorption spectra |
| 主題 |
|
|
主題Scheme |
NDC |
|
主題 |
430 |
| 内容記述 |
|
|
内容記述 |
Nitrogen 1s (N 1s) core-to-Rydberg excitation spectra of hydrogen-bonded clusters of ammonia (AM) have been studied in the small cluster regime of beam conditions with time-of-flight (TOF) fragmentmass spectroscopy. By monitoring partial-ion-yield spectra of cluster-origin products, "cluster" specific excitation spectra could be recorded. Comparison of the "cluster" band with "monomer" band revealed that the first resonance bands of clusters corresponding to N 1s -> 3sa(1)/3pe of AM monomer are considerably broadened. The changes of the experimental core-to-Rydberg transitions Delta FWHM (N 1s -> 3sa(1)/3pe) = similar to 0.20/similar to 0.50 eV compare well with the x ray absorption spectra of the clusters generated by using density functional theory (DFT) calculation. The broadening of the core-to-Rydberg bands in small clusters is interpreted as being primarily due to the splitting of non-equivalent core-hole N 1s states caused by both electrostatic core-hole and hydrogen-bonding (H(3)N center dot center dot center dot H-NH(2)) interactions upon dimerization. Under Cs dimer configuration, core-electron binding energy of H-N (H-donor) is significantly decreased by the intermolecular core-hole interaction and causes notable redshifts of core-excitation energies, whereas that of lone-pair nitrogen (H-acceptor) is slightly increased and results in appreciable blueshifts in the core-excitation bands. The result of the hydrogen-bonding interaction strongly appears in the n-sigma* orbital correlation, destabilizing H-N donor Rydberg states in the direction opposite to the core-hole interaction, when excited N atom with H-N donor configuration strongly possesses the Rydberg component of anti-bonding sigma* (N-H) character. Contributions of other cyclic H-bonded clusters (AM)(n) with n >= 3 to the spectral changes of the N 1s -> 3sa(1)/3pe bands are also examined. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3673778] |
|
言語 |
en |
| 出版者 |
|
|
出版者 |
The American Institute of Physics |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
|
|
資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
|
資源タイプ |
journal article |
| 出版タイプ |
|
|
出版タイプ |
VoR |
|
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 |
|
|
関連識別子 |
10.1063/1.3673778 |
| 関連情報 |
|
|
|
識別子タイプ |
DOI |
|
|
関連識別子 |
http://dx.doi.org/10.1063/1.3673778 |
| 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 |
|
|
収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA00694991 |
| 開始ページ |
|
|
開始ページ |
014308 |
| 書誌情報 |
Journal of Chemical Physics
Journal of Chemical Physics
巻 136,
号 1,
p. 014308,
発行日 2012
|
| 旧ID |
34781 |
JCP_136_014308.pdf (878.3 KB)
