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Ab Initio Calculations of Equilibrium Geometries and Vibrational Frequencies of Alkali Metal Tetrahydroborates MBH_4(M=Li, Na and K) and some Boron Hydrides (BH_3, B_2H_6 and BH_4^-)
https://kougei.repo.nii.ac.jp/records/237
https://kougei.repo.nii.ac.jp/records/237713eee6f-a0fa-4c16-9b71-74372e8133f1
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
KJ00001512012.pdf (526.8 kB)
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| Item type | [ELS]紀要論文 / Departmental Bulletin Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-04-21 | |||||
| タイトル | ||||||
| タイトル | Ab Initio Calculations of Equilibrium Geometries and Vibrational Frequencies of Alkali Metal Tetrahydroborates MBH_4(M=Li, Na and K) and some Boron Hydrides (BH_3, B_2H_6 and BH_4^-) | |||||
| 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 | departmental bulletin paper | |||||
| 雑誌書誌ID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AN00159741 | |||||
| 論文名よみ | ||||||
| タイトル | Ab Initio Calculations of Equilibrium Geometries and Vibrational Frequencies of Alkali Metal Tetrahydroborates MBH_4(M=Li, Na and K) and some Boron Hydrides (BH_3, B_2H_6 and BH_4^-) | |||||
| 著者 |
植村, 允勝
× 植村, 允勝× UEMURA, Masakatsu |
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| 著者所属(英) | ||||||
| en | ||||||
| Tokyo Institute of Polytechnics | ||||||
| 記事種別(日) | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 論文 | |||||
| 記事種別(英) | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | Article | |||||
| 抄録(英) | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | Alkali metal tetrahydroborates (MBH_4, M=Li, Na and K) and boron hydrides (BH_3,B_2H_6 and BH_4^-) have been studied by ab initio MO calculations. Geometry optimizations and frequency calculations have been performed at HF/3-21G^<**> level for MBH_4 in monodentate, bidentate and tridentate configurations. Calculated dipole moments in the tridentate configuration indicate that B-M bonds in MBH_4 are highly ionic, and the ionicity of B-M bond is related to the variation of geometrical parameters during the alkali metal substitution. Experimental B-M bond lengths and ν_4(B-M stretching) frequencies for LiBH_4 and NaBH_4 are well reproduced by MP2/6-31G^<**> calulation. Differences of B-H bond distances, B-H stretching and H-B-H bending force constants in each MBH_4 are discussed in relation to the difference of bonding environment between bridging and terminal hydrogen atoms. | |||||
| 書誌情報 |
東京工芸大学工学部紀要 en : The Academic Reports, the Faculty of Engineering, Tokyo Polytechnic University 巻 17, 号 1, p. 1-8, 発行日 1994 |
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| 表示順 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 3 | |||||
| アクセション番号 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | KJ00001512012 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 03876055 | |||||
