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Population analyses that utilize projection operators
Author(s) -
Clark Aurora E.,
Davidson Ernest R.
Publication year - 2003
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.10576
Subject(s) - projection (relational algebra) , hermitian matrix , partition (number theory) , position (finance) , space (punctuation) , population , electron , chemistry , quantum , molecule , physics , quantum mechanics , mathematics , computer science , combinatorics , algorithm , demography , finance , sociology , economics , operating system
Several different methods have been explored that partition the 3‐D space of a molecule into its atomic components using Hermitian one‐electron position‐space projection operators, P A . Previously, we defined P A so that hard interatomic boundaries between atoms are observed. This idea has been extended to allow softer boundaries that have a region of overlap between atoms that can be controlled through an iterative process. Functions that determine the shape of the atomic volume are also discussed. The atomic electron populations of 17 different systems are presented as a function of these two factors. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 384–394, 2003