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OPTimized exchange density function

Xu X, Goddard III WA (2004a) Assessment of Handy-Cohen optimized exchange density functional (OPTX), J Phys Chem A, 108 8495-8506... [Pg.195]

Becke, A. D., 1997, Density-Functional Thermochemistry. V. Systematic Optimization of Exchange-Correlation Functionals , J. Chem. Phys., 107, 8554. [Pg.281]

Density functional theory has also been applied successfully to describe the solvent exchange mechanism for aquated Pd(II), Pt(II), and Zn(II) cations (1849 ). Our own work on aquated Zn(II) (19) was stimulated by our interest in the catalytic activity of such metal ions and by the absence of any solvent (water) exchange data for this cation. The optimized transition state structure clearly demonstrated the dissociative nature of the process in no way could a seventh water molecule be forced to enter the coordination sphere without the simultaneous dissociation of one of the six coordinated water molecules. More... [Pg.4]

See other pages where OPTimized exchange density function is mentioned: [Pg.202]    [Pg.52]    [Pg.284]    [Pg.5]    [Pg.341]    [Pg.141]    [Pg.162]    [Pg.200]    [Pg.204]    [Pg.104]    [Pg.103]    [Pg.569]    [Pg.338]    [Pg.197]    [Pg.284]    [Pg.237]    [Pg.227]    [Pg.227]    [Pg.18]    [Pg.204]    [Pg.211]    [Pg.5]    [Pg.104]    [Pg.190]    [Pg.117]    [Pg.188]    [Pg.220]    [Pg.324]    [Pg.197]    [Pg.215]    [Pg.268]    [Pg.271]    [Pg.321]    [Pg.117]    [Pg.125]    [Pg.146]    [Pg.184]    [Pg.188]    [Pg.394]    [Pg.117]    [Pg.75]    [Pg.31]    [Pg.189]    [Pg.248]    [Pg.331]    [Pg.541]   
See also in sourсe #XX -- [ Pg.343 ]



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