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A theoretical study of multidimensional nuclear tunneling in malonaldehyde
https://nitech.repo.nii.ac.jp/records/4012
https://nitech.repo.nii.ac.jp/records/4012330b5cf8-46b2-4733-87e0-6154bde8a364
| 名前 / ファイル | ライセンス | アクション |
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本文_fulltext (1.0 MB)
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Copyright (1989) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.The following article appeared in Journal of Chemical Physics, 91(7), pp.4061- 4072 ; 1989 and may be found at http://link.aip.org/link/?jcp/91/4061
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2012-11-07 | |||||||||||
| タイトル | ||||||||||||
| タイトル | A theoretical study of multidimensional nuclear tunneling in malonaldehyde | |||||||||||
| 言語 | en | |||||||||||
| 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 | |||||||||||
| 著者 |
Shida, Norihiro
× Shida, Norihiro
× Barbara, Paul F.
× Almlof, Jan E.
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| 著者別名 | ||||||||||||
| 姓名 | 志田, 典弘 | |||||||||||
| 書誌情報 |
en : Journal of Chemical Physics 巻 91, 号 7, p. 4061-4072, 発行日 1989-10-01 |
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| 出版者 | ||||||||||||
| 出版者 | American Institute of Physics | |||||||||||
| 言語 | en | |||||||||||
| ISSN | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 0021-9606 | |||||||||||
| item_10001_source_id_32 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA00694991 | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | Various aspects of the intramolecular proton transfer in malonaldehyde have been investigated theoretically within the reaction surface Hamiltonian framework, which was recently applied with a two‐dimensional surface to this molecule by Carrington and Miller. The present calculation, which involves a three‐dimensional reaction surface and a high level of ab initio accuracy, gives a tunneling splitting which is -50% smaller than experiment and a hydrogen/deuterium isotope effect that is within 40% of experiment with no adjustable parameter. The vibrational wave function has been analyzed to extract an effective curvilinear tunneling path on the hypersurface. The path calculations, and other analysis, clearly demonstrate the limitations of one‐dimensional models for polyatomic tunneling systems like malonaldehyde. In addition, tunneling splittings have been calculated for excited vibrational states of malonaldehyde, leading to new insight into the multidimensional character of proton transfer. | |||||||||||
| 言語 | en | |||||||||||
