Calculation of strong and weak interactions in TDA1 and RangDP52 by the kernel energy method

Using the Kernel Energy Method we apply ab initio quantum mechanics to study the relative importance of weak and strong interactions (including hydrogen bonds) in the crystal structures of the title compounds TDA1 and RangDP52. Perhaps contrary to widespread belief, in these compounds the weak inter...

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Bibliographic Details
Published in:Proceedings of the National Academy of Sciences - PNAS 2009-03, Vol.106 (10), p.3664-3669
Main Authors: Huang, Lulu, Massa, Lou, Karle, Isabella, Karle, Jerome
Format: Article
Language:English
Subjects:
Atomic interactions
Atoms
Chemical bonding
Crystal structure
Crystals
Energy
Energy methods
Hydrogen bonds
Methods
Molecular interactions
Molecules
Physical Sciences
Quantum physics
Quantum theory
Weak nuclear force
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Summary:Using the Kernel Energy Method we apply ab initio quantum mechanics to study the relative importance of weak and strong interactions (including hydrogen bonds) in the crystal structures of the title compounds TDA1 and RangDP52. Perhaps contrary to widespread belief, in these compounds the weak interaction energies, because of their large number and cooperativity, can be significant to the binding energetics of the crystal, and thus also to its other properties.
ISSN:0027-8424
1091-6490
DOI:10.1073/pnas.0900403106