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Generation of Molecular Fields, Quantum Similarity Measures and Related Questions
Authors:Ramon Carbó-Dorca  Emili Besalú
Affiliation:(1) Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium;(2) Institut de Química Computacional, Universitat de Girona, Girona, 17071, Catalonia Spain
Abstract:
A straightforward discussion on how to generate molecular fields is developed within the postulates of quantum mechanics. The theoretical formalism points towards the generalization and extension of the well-known molecular field forms, associated to density function and electrostatic molecular potential (EMP), including another category of fields associated to quantum molecular similarity measures. The results show that the new formalism can be easily applied to obtain an unlimited number of new information about molecular behavior.
Keywords:quantum molecular fields  quantum similarity measures  density functions  electrostatic molecular potential  quantum similarity fields
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