Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes

被引:0
|
作者
Bylaska, EJ
Dupuis, M
Tratnyek, PG
机构
[1] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
[2] Pacific NW Natl Lab, Chem Sci Div, Richland, WA 99352 USA
[3] Oregon Hlth Sci Univ, Dept Environm & Biomol Syst, Portland, OR 97201 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
065-ENVR
引用
收藏
页码:U837 / U837
页数:1
相关论文
共 50 条
  • [1] Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes
    Bylaska, EJ
    Dupuis, M
    Tratnyek, PG
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (26): : 5905 - 5916
  • [2] One-electron reduction of substituted chlorinated methanes as determined from ab initio electronic structure theory
    Bylaska, EJ
    Dixon, DA
    Felmy, AR
    Tratnyek, PG
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (47): : 11581 - 11593
  • [3] Consequence of one-electron oxidation and one-electron reduction for aniline
    Ewa D. Raczyńska
    Tomasz M. Stępniewski
    Katarzyna Kolczyńska
    Journal of Molecular Modeling, 2011, 17 : 3229 - 3239
  • [4] Consequence of one-electron oxidation and one-electron reduction for aniline
    Raczynska, Ewa D.
    Stepniewski, Tomasz M.
    Kolczynska, Katarzyna
    JOURNAL OF MOLECULAR MODELING, 2011, 17 (12) : 3229 - 3239
  • [5] AB-INITIO STUDY OF THE ELECTRONIC-STRUCTURE OF THE (SO2)(SO2-) DIMER - A ONE-ELECTRON S-S-BOND FORMATION
    BERTHEGAUJAC, N
    DEMACHY, I
    JEAN, Y
    VOLATRON, F
    CHEMICAL PHYSICS LETTERS, 1994, 221 (1-2) : 145 - 148
  • [6] ELECTRONIC AND GEOMETRICAL STRUCTURES OF PT3 AND PT4 - AN AB-INITIO ONE-ELECTRON PROPOSAL
    RUBIO, J
    ZURITA, S
    BARTHELAT, JC
    ILLAS, F
    CHEMICAL PHYSICS LETTERS, 1994, 217 (03) : 283 - 287
  • [7] Ab initio electronic structure of PtH+, PtH, Pt-2 and Pt2H from a one-electron pseudopotential approach
    Zurita, S
    Rubio, J
    Illas, F
    Barthelat, JC
    JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (21): : 8500 - 8506
  • [8] Ab Initio Electronic Structure Study of the Photoinduced Reduction of Carbon Dioxide with the Heptazinyl Radical
    Pios, Sebastian
    Domcke, Wolfgang
    JOURNAL OF PHYSICAL CHEMISTRY A, 2022, 126 (18): : 2778 - 2787
  • [9] One-Electron Electron-Molecule Potentials Consistent with ab Initio Moller-Plesset Theory
    Simons, Jack
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (33): : 8631 - 8643
  • [10] ONE-ELECTRON REDUCTION OF FERRIHEME
    BUTLER, J
    JAYSON, GG
    SWALLOW, AJ
    RADIATION RESEARCH, 1974, 59 (01) : 193 - 193