Molecular Polarizabilities and Induced Dipole Moments in Molecular Mechanics

Journal of Computational Chemistry

Volumn 21, Issue 10, 2000, Pages 813-825

  Ma, Buyong ^a   Lii, Jenn Huei ^a   Allinger, Norman L ^b  

^a NATIONAL CANCER INSTITUTE   (United States)

^b UNIVERSITY OF GEORGIA   (United States)

Author keywords

Ab initio; Bond polarizability; Induced dipole moment; MM3; Molecular polarizability

Indexed keywords

EID: 0000543010     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/1096-987X(20000730)21:10<813::AID-JCC1>3.0.CO;2-T     Document Type: Article

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33. Only dipole moments measured in this way were fit to. They usually have probable errors of the order of 0.02 Debye. Moments measured by polarization methods are usually accurate to 0.1-0.2 Debye (mainly because of uncertanties due to atomic polarizability, see ref. 29), and these experimental values are noted, but not fit to.
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35. sp3 types of bonds, respectively, were adopted from the MM4 force field. The parameters here are better, because the MM4 force field contains additional explicit cross terms, while MM3 adjusts the bond stretching parameters themselves to make up for the absence of these crossterms.