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Journal of Mathematical Chemistry

, Volume 39, Issue 3–4, pp 495–510 | Cite as

Generation of Molecular Fields, Quantum Similarity Measures and Related Questions

  • Ramon Carbó-Dorca
  • Emili Besalú
Article

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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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  1. 1.Department of Inorganic and Physical ChemistryGhent UniversityGentBelgium
  2. 2.Institut de Química ComputacionalUniversitat de GironaGironaCatalonia Spain

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