Electronic structure of XYZ−trihalide anions (X, Y, Z = Cl, Br, I)
作者： G. L. Gutsev
DOI: 10.1007/BF00763792
关键词: Electron affinity 、 Ionization energy 、 Solid-state physics 、 Physical chemistry 、 Adiabatic process 、 Molecule 、 Chemistry 、 Computational chemistry 、 Electronic structure 、 Trihalide
摘要: … In the present work, we calculated the electronic structure of XYZ- trihalide anions, where X, Y, Z = CI, Br, I and evaluate the EA of the corresponding neutral molecules. …
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Thomas J. Emge, Hau H. Wang, Peter C. W. Leung, Paul R. Rust, Jan D. Cook, Patricia L. Jackson, K. Douglas. Carlson, Jack M. Williams, Myung Hwan. Whangbo, . et al., New cation-anion interaction motifs, electronic band structure, and electrical behavior in β-(ET)2X salts (X=ICl2− and BrICl−) Journal of the American Chemical Society. ,vol. 108, pp. 695- 702 ,(1986) , 10.1021/JA00264A020
Jack M. Williams, Kim Carneiro, Organic Superconductors: Synthesis, Structure, Conductivity, and Magnetic Properties Advances in Inorganic Chemistry. ,vol. 29, pp. 249- 296 ,(1985) , 10.1016/S0898-8838(08)60252-4
G. L. Malli, Relativistic Self-Consistent-Field Theory for Molecules Relativistic Effects in Atoms, Molecules, and Solids. ,vol. 87, pp. 183- 211 ,(1983) , 10.1007/978-1-4613-3596-2_9
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I The Journal of Chemical Physics. ,vol. 23, pp. 1833- 1840 ,(1955) , 10.1063/1.1740588
W. Gabes, The resonance integrals for the δ-bonds of the trihalide ions calculated with linderberg's relation Chemical Physics Letters. ,vol. 27, pp. 183- 186 ,(1974) , 10.1016/0009-2614(74)90199-7
F. Albert Cotton, Gregg E. Lewis, Willi Schwotzer, Preparation and properties of the tribromide of trans-dibromotetrakis(acetonitrile)vanadium(III), [VBr2(CH3CN)4]Br3. A symmetric tribromide ion Inorganic Chemistry. ,vol. 25, pp. 3528- 3529 ,(1986) , 10.1021/IC00239A043
H. Isci, W. R. Mason, Electronic and magnetic circular dichroism spectra of the triiodide ion Inorganic Chemistry. ,vol. 24, pp. 271- 274 ,(1985)
Graham A. Bowmaker, Peter D. W. Boyd, Richard J. Sorrenson, SCF-MS-Xα study of the bonding and nuclear quadrupole coupling in trihalide ions XY–2(X = I, Br or Cl; Y = I, Br, Cl or F) and xenon difluoride Journal of the Chemical Society, Faraday Transactions. ,vol. 80, pp. 1125- 1143 ,(1984) , 10.1039/F29848001125
D. E. Ellis, G. S. Painter, Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials Physical Review B. ,vol. 2, pp. 2887- 2898 ,(1970) , 10.1103/PHYSREVB.2.2887
W. Gabes, M. A. M. Nijman-Meester, Semiempirical molecular orbital calculation of symmetrical trihalide ions Inorganic Chemistry. ,vol. 12, pp. 589- 592 ,(1973) , 10.1021/IC50121A019