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Dipole moments, semiempirical molecular orbital modeling

Murdachaew et used the SCP-NDDO semiempirical molecular orbital model to calculate an increase in the dipole moment from the equilibrium gas-phase value to the liquid-phase value from 2.16 D to 2.8 D, an increase of 30%, whereas with the older PM3 and PM6 NDDO-t3q)e method, which significantly underestimate the polarizability of water, they found that the increase was only 9% and 11%, respectively. [Pg.53]


See other pages where Dipole moments, semiempirical molecular orbital modeling is mentioned: [Pg.475]    [Pg.369]    [Pg.142]    [Pg.859]    [Pg.534]    [Pg.155]    [Pg.534]    [Pg.235]    [Pg.615]    [Pg.821]    [Pg.86]    [Pg.118]   
See also in sourсe #XX -- [ Pg.39 ]




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