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New global constraints on electronic energy hypersurfaces
Author(s) -
Mezey Paul G.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290109
Subject(s) - hypersurface , polyatomic ion , variety (cybernetics) , energy (signal processing) , molecule , atom (system on chip) , potential energy , quantum , ion , class (philosophy) , computer science , computational chemistry , chemistry , chemical physics , physics , mathematics , atomic physics , quantum mechanics , pure mathematics , artificial intelligence , embedded system
Improved global energy bounds — valid for the entire electronic energy hypersurfaces of a variety of polyatomic molecular systems — are proposed. The new constraints are applicable to a larger class of molecules and are tighter than the constraints proposed earlier. The new global bounds are easily applicable using readily available energy values of atoms and atom‐ions. The actual evaluation of these constraints typically involves only “back‐of‐the‐envelope” calculations, providing both upper and lower bounds for a complete energy hypersurface, even for very large molecules. Such global energy bounds are of some importance in theoretical studies of chemical reactions and conformational changes. The proposed bounds are likely to find some practical applications in computer‐based quantum‐chemical synthesis planning, using multidimensional potential surfaces.