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Core-to-Rydberg band shift and broadening of hydrogen bonded ammonia clusters studied with nitrogen K-edge excitation spectroscopy

https://hiroshima.repo.nii.ac.jp/records/2008930
https://hiroshima.repo.nii.ac.jp/records/2008930
c65a46d2-d380-4993-8fb2-e3618a343d1b
名前 / ファイル ライセンス アクション
JCP_136_014308.pdf JCP_136_014308.pdf (878.3 KB)
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

× Yamanaka, Takeshi

en Yamanaka, Takeshi

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Tabayashi, Kiyohiko

× Tabayashi, Kiyohiko

en Tabayashi, Kiyohiko

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Takahashi, Osamu

× Takahashi, Osamu

en Takahashi, Osamu

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Tanaka, Kenichiro

× Tanaka, Kenichiro

en Tanaka, Kenichiro

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Namatame, Hirofumi

× Namatame, Hirofumi

en Namatame, Hirofumi

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Taniguchi, Masaki

× Taniguchi, Masaki

en Taniguchi, Masaki

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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 Copyright (c) 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in J. Chem. Phys. 136, 014308 (2012) and may be found at https://doi.org/10.1063/1.3673778.
主題
主題Scheme NDC
主題 420
内容記述
内容記述 Nitrogen 1s (N ls) 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→3sa1/3pe of AM monomer are considerably broadened. The changes of the experimental core-to-Rydberg transitions Δ FWHM (N 1s → 3sa1/3pe) = ∼0.20/∼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 (H3N···H–NH2) 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−σ* 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 σ* (N−H) character. Contributions of other cyclic H-bonded clusters (AM)n with n ≥ 3 to the spectral changes of the N 1s → 3sa1/3pe bands are also examined.
言語 en
内容記述
内容記述タイプ Other
内容記述 The present study was performed under the Cooperative Research Program (Nos. #07-A-58 and #08-A-51) of HiSOR, at HSRC, Hiroshima University. The present work was partly supported by a grant-in-aid for scientific research (B) from the MEXT (Grant No. 21350014). O. Takahashi is grateful for the financial support from a grant-in-aid for scientific research from JSPS of Japan (Grant No. 23540476).
出版者
出版者 AIP Publishing LLC.
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
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 https://doi.org/10.1063/1.3673778
収録物識別子
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 ISSN
収録物識別子 1089-7690
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 014308-1
書誌情報 The Journal of Chemical Physics
The Journal of Chemical Physics

巻 136, p. 014308-1-014308-11, 発行日 2012
旧ID 46738
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