6533b7dafe1ef96bd126ede7
RESEARCH PRODUCT
Are compliance constants ill-defined descriptors for weak interactions?
Jörg GrunenbergGiampaolo Baronesubject
Series (mathematics)ChemistryGeneral Chemical EngineeringGeneral ChemistryFunction (mathematics)Configuration interactioncompliance constants weak interactionsPotential energyClassical mechanicsCentral forceQuadratic formGeneralized forcesSettore CHIM/03 - Chimica Generale E InorganicaSoft matterStatistical physicsdescription
Just as the potential energy can be written as a quadratic form in internal coordinates, so it can also be expanded in terms of generalized forces. The resulting coefficients are termed compliance constants. In this article, the suitability of compliance constants as non-covalent bond strength descriptors is studied (a) for a series of weakly bound hydrogen halide–rare gas complexes applying a configuration interaction theory, (b) for a double stranded DNA 4-mer using approximate density functional methods and finally (c) for a double stranded DNA 20-mer using empirical force fields. Our results challenge earlier studies, which concluded the inappropriateness of compliance constants as soft matter descriptors. The discrepancy may be ascribed, inter alia, to the application of an oversimplified potential function in these earlier studies, assuming a central forces approximation.
year | journal | country | edition | language |
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2013-01-01 |