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A general formulation of the “quantum chemical le Chatelier principle” (1984)

Mezey, Paul G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 853-861

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Regularities observed in the variations of calculated energy components, for example, those of electronic and nuclear repulsion energies in the analysis of conformational changes and in studies of the propagation of basis set errors in ab initio calculations, are found to be related to the variational principle and to the boundedness of energy expectation value functionals. These relations are analogous to the le Chatelier principle of equilibrium thermodynamics, and may be formulated as a general “compensation principle” for two sets of general parameters of the molecular total energy functional.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560250507

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