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Analysis of difference two‐electron density matrix between two states of magnetic molecules
Author(s) -
Yamaki D.,
Nagao H.,
Yamaguchi K.
Publication year - 2001
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.10014
Subject(s) - density matrix , electron , chemistry , matrix (chemical analysis) , extension (predicate logic) , molecule , electronic structure , quantum chemical , electron density , ground state , quantum , physics , atomic physics , computational chemistry , quantum mechanics , computer science , chromatography , programming language
Previously, a method based on the two‐electron density matrix (2‐DM) has been used to obtain chemical interpretations with electron correlations. In the method, a 2‐DM is expanded by its natural geminals. These natural geminals are visualized to obtain their chemical interpretations. An electronic state is understood as the set of geminals that have various correlations of two electrons. In this work, a extension of previous 2‐DM‐based method is described to compare two states of a system. In this method, the difference 2‐DM between the two states is used instead of 2‐DM itself. The applications of the method to trans‐butadiene and trimethylene methane are shown. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001