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Water resonance wave functions

A method that has certain connections with QM/MM techniques even if it does not usually involve simultaneous evaluation of QM and MM operators during a particular calculation is the empirical valence bond method (EVB Warshel and Weiss 1980). At the heart of the EVB method is the notion diat arbitrarily complex reactions may be modeled as the influence of a surrounding environment on a fundamental process that may be represented by some combination of valence bond resonance structures. For example, tlie proton transfer from one water molecule to another may, at any point along the reaction path, be envisaged as involving some admixture of tlie two VB wave functions corresponding formally to... [Pg.477]

See other pages where Water resonance wave functions is mentioned: [Pg.483]    [Pg.394]    [Pg.2]    [Pg.139]    [Pg.61]    [Pg.217]    [Pg.110]    [Pg.77]    [Pg.195]    [Pg.57]    [Pg.142]    [Pg.371]    [Pg.349]    [Pg.500]    [Pg.85]    [Pg.136]    [Pg.214]    [Pg.414]   
See also in sourсe #XX -- [ Pg.775 , Pg.776 , Pg.786 ]



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