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Distributed electrostatic moments based partition

Distributed Electrostatic Moments Based on the Electron Localization Function Partition... [Pg.145]

That way, the Distributed Electrostatic Moments based on the ELF Partition (DE-MEP) allows computing of local moments located at non-atomic centres such as lone pairs, a bonds and n systems. Local dipole contributions have been shown to be useful to rationalize inductive polarization effects and typical hydrogen bond interactions. Moreover, bond quadrupole polarization moments being related to a n character enable to discuss bond multiplicities, and to sort families of molecules according to their bond order. [Pg.147]

See other pages where Distributed electrostatic moments based partition is mentioned: [Pg.139]    [Pg.577]    [Pg.147]    [Pg.248]    [Pg.357]    [Pg.258]    [Pg.41]    [Pg.21]    [Pg.279]    [Pg.36]   
See also in sourсe #XX -- [ Pg.147 , Pg.148 ]



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