Mathematical modeling and physical reality in noncovalent interactions

被引:193
|
作者
Politzer, Peter [1 ,2 ]
Murray, Jane S. [1 ,2 ]
Clark, Timothy [3 ,4 ]
机构
[1] Univ New Orleans, Dept Chem, New Orleans, LA 71048 USA
[2] CleveTheoComp, Cleveland, OH 44113 USA
[3] Univ Erlangen Nurnberg, Dept Chem & Pharm, Comp Chem Ctr, D-91052 Erlangen, Germany
[4] Univ Portsmouth, Ctr Mol Design, Portsmouth PO1 2DY, Hants, England
关键词
Noncovalent interactions; Hellmann-Feynman theorem; Electrostatic potential; Polarization; Charge transfer; Dispersion; sigma-hole interactions; Halogen bonding; Hydrogen bonding; HELLMANN-FEYNMAN THEOREM; HALOGEN; FORCES; ATOMS; BOND; VAN; MOLECULES; BEHAVIOR;
D O I
10.1007/s00894-015-2585-5
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The Hellmann-Feynman theorem provides a straightforward interpretation of noncovalent bonding in terms of Coulombic interactions, which encompass polarization (and accordingly include dispersion). Exchange, Pauli repulsion, orbitals, etc., are part of the mathematics of obtaining the system's wave function and subsequently its electronic density. They do not correspond to physical forces. Charge transfer, in the context of noncovalent interactions, is equivalent to polarization. The key point is that mathematical models must not be confused with physical reality.
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页数:10
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