ウォルシュ・ダイアグラム
出典: フリー百科事典『ウィキペディア（Wikipedia）』 (2023/08/09 09:29 UTC 版)
ウォルシュ・ダイアグラム（英: Walsh diagrams）は、ゆがみ座標（結合角）に対する計算された分子のオービタル結合エネルギーの表現である。小分子の幾何構造に関して素早く予測を行うために用いられる[1][2]。角座標図やウォルシュの相関図とも呼ばれる。幾何構造変化の関数として分子の分子軌道準位の変化をプロットすることによって、ウォルシュ・ダイアグラムは、なぜ分子がある空間的形状でより安定か（例えばなぜ水は曲がった配座をとるのか）を説明する[3]。
- ^ IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). オンライン版: (2006-) "Correlation diagram".
- ^ a b c Miller, C. S.; Ellison, M. (2015). “Walsh Diagrams: Molecular Orbital and Structure Computational Chemistry Exercise for Physical Chemistry”. J. Chem. Educ. 92 (6): 1040-1043. doi:10.1021/ed500813d.
- ^ Chen, E.; Chang, T. (1998). “Walsh Diagram and the Linear Combination of Bond Orbital Method”. Journal of Molecular Structure: THEOCHEM 431: 127–136. doi:10.1016/S0166-1280(97)00432-6.
- ^ Mulliken, R.S. (1955). “Structures of the Halogen Molecules and the Strength of Single Bonds”. J. Am. Chem. Soc. 77 (4): 884–887. doi:10.1021/ja01609a020.
- ^ a b Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part I. AH2 Molecules”. J. Chem. Soc.: 2260–2266. doi:10.1039/JR9530002260.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part II. AB2 and BAC Molecules”. J. Chem. Soc.: 2266–2288. doi:10.1039/JR9530002266.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part III. HAB and HAAH Molecules”. J. Chem. Soc.: 2288–2296. doi:10.1039/JR9530002288.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part IV. Tetratomic hydride molecules, AH3”. J. Chem. Soc.: 2296–2301. doi:10.1039/JR9530002296.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part V. Tetratomic, non-hydride molecules, AB3”. J. Chem. Soc.: 2301–2306. doi:10.1039/JR9530002301.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part VI. H2AB Molecules”. J. Chem. Soc.: 2306–2317. doi:10.1039/JR9530002306.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part VII. A note on the near-ultra-violet spectrum of acetaldehyde”. J. Chem. Soc.: 2318–2320. doi:10.1039/JR9530002318.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part VIII. Pentatomic molecules: CH3I Molecules”. J. Chem. Soc.: 2321–2324. doi:10.1039/JR9530002321.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part IX. Hexatomic molecules: ethylene”. J. Chem. Soc.: 2325–2329. doi:10.1039/JR9530002325.
- ^ Walsh, A.D. (1953). “The Electronic Orbitals, Shapes, and Spectra of Polyatomic Molecules. Part X. A note on the spectrum of benzene”. J. Chem. Soc.: 2330–2331. doi:10.1039/JR9530002330.
- ^ Mulliken, R.S. (1955). “Bond Angles in Water-Type and Ammonia-Type Molecules and Their Derivatives”. J. Am. Chem. Soc. 77 (4): 887–891. doi:10.1021/ja01609a021.
- ^ Walsh, A.D. (1976). “Some Notes on the Electronic Spectra of Small Polyatomic Molecules”. Int. Rev. Sci.: Phys. Chem., Ser. Two 3: 301–316.
- ^ O'Leary, B.; Mallion, R.B. (1987). “Walsh Diagrams and the Hellman-Feynman Theorem: A Tribute to the Late Professor Charles A. Coulson, F.R.S. (1910-1974)”. Journal of Mathematical Chemistry 1 (4): 335–344. doi:10.1007/BF01205066.
- ^ Atkins, P.W. (1970). Molecular Quantum Mechanics. Oxford, Massachusetts: Clarendon Press. ISBN 0-19-855129-0
- ^ Peters, D. (1966). “Nature of the One-Electron Energies of the Independent Electron Molecular Orbital Theoryand the Walsh Diagrams”. [[Transactions of the Faraday Society|]] 6: 1353–1361.
- ^ Chen, E.; Chang, T. (1997). “Orbital Interaction and the Mulliken-Walsh Diagram for AH2 Systems”. Journal of the Chinese Chemical Society (Taipei) 44: 559–565.
- ^ Takahata, Y.; Parr, R.G. (1974). “Three Methods to Look at Walsh-type Diagrams Including Nuclear Repulsions”. Bulletin of the Chemical Society of Japan 47 (6): 1380–1386. doi:10.1246/bcsj.47.1380.
- ^ a b Atkins, P.W.. (1970). Inorganic Chemistry: Shriver and Atkins. Oxford, U.K.: Oxford University Press. ISBN 978-0-19-926463-6
[続きの解説]
「ウォルシュ・ダイアグラム」の続きの解説一覧
- 1 ウォルシュ・ダイアグラムとは
- 2 ウォルシュ・ダイアグラムの概要
- 3 ウォルシュ・ダイアグラムの生成
- 4 その他の相関図
- ウォルシュ・ダイアグラムのページへのリンク
