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CNDO/2 atomic partial charge

CM , (n = 1-3 see Atomic partial charge) CNDO, 136-139 Coarse-grained models, 35, 98 Code, see Software)... [Pg.583]

Fig. 1. Variation of partial atomic charge with distance for the H4 and Ois atoms of methanol, and H4 and Oi7 atoms of formic acid Dashed lines follow the CNDO/2 (ON) charges (Reference 12), and the solid lines are empirical. (, Reference 39 A, Reference 40 +, Reference 38). The Aq value of O18 from Reference 38 occurs at a value —0.08 e.c.u. and is not shown. Fig. 1. Variation of partial atomic charge with distance for the H4 and Ois atoms of methanol, and H4 and Oi7 atoms of formic acid Dashed lines follow the CNDO/2 (ON) charges (Reference 12), and the solid lines are empirical. (, Reference 39 A, Reference 40 +, Reference 38). The Aq value of O18 from Reference 38 occurs at a value —0.08 e.c.u. and is not shown.
See other pages where CNDO/2 atomic partial charge is mentioned: [Pg.186]    [Pg.208]    [Pg.142]    [Pg.186]    [Pg.208]    [Pg.814]    [Pg.305]    [Pg.122]    [Pg.394]    [Pg.278]    [Pg.453]    [Pg.111]    [Pg.272]    [Pg.280]    [Pg.354]    [Pg.84]    [Pg.386]    [Pg.1673]    [Pg.26]    [Pg.5227]    [Pg.109]    [Pg.140]    [Pg.657]    [Pg.24]    [Pg.1238]    [Pg.112]   
See also in sourсe #XX -- [ Pg.208 ]



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Atomic charge

Atoms/atomic charges

CNDO

Charged atoms

Charges atom

Charges partial

Partial atomic charge

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