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Quantum fidelity for analyzing atoms and fragments in molecule: Application to similarity, chirality, and aromaticity
Author(s) -
Luzanov Anatoliy V.
Publication year - 2011
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.22510
Subject(s) - similarity (geometry) , aromaticity , molecule , chirality (physics) , measure (data warehouse) , chemistry , quantum , computational chemistry , ab initio , fidelity , ring (chemistry) , quantum chemistry , atoms in molecules , quantum mechanics , physics , chemical physics , computer science , image (mathematics) , data mining , artificial intelligence , telecommunications , chiral symmetry breaking , supramolecular chemistry , organic chemistry , nambu–jona lasinio model , quark
Quantum information theory is applied to formulate a new technique for dealing with molecular similarity problems. In this technique, the so‐called quantum fidelity appears to be a counterpart of the conventional similarity measure due to Carbo (Carbo, R.; Leyda, L.; Arnau, M. Int J Quantum Chem 1980, 17, 1185). We define many‐body spin‐free density matrices for atoms and fragments in molecule, and compute corresponding fidelity measures for molecular subsystems. It allows us to treat the problem from the beginning within a many‐electron setting. The approach is employed for analyzing similarity between free atoms and atoms in molecule. A new chirality index, as based on the fidelity between molecule and its mirror image, is suggested to be an approximately additive nonnegative quantity. We also examine a local aromaticity by computing the fidelity measures for benzenoid fragments in polyaromatic hydrocarbons. A detailed study of the proposed indices is reported at the ab initio or semiempirical levels. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011