Premium
Atomic charge distribution functions as a tool to analyze electronic structure of molecular and cluster systems
Author(s) -
Gun'ko Vladimir M.
Publication year - 2021
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.26665
Subject(s) - cluster (spacecraft) , electronic structure , periodic boundary conditions , charge (physics) , atom (system on chip) , molecule , statistical physics , chemical physics , work (physics) , chemistry , coupled cluster , set (abstract data type) , scope (computer science) , boundary (topology) , molecular orbital , atomic physics , computational chemistry , physics , computer science , boundary value problem , quantum mechanics , mathematics , mathematical analysis , embedded system , programming language
A set of the characteristics calculated using any quantum chemical method can be attributed to local electronic structure, which may change for each atom in complex systems. Related average values can give poor characteristics because different atom fractions with different surroundings may have different electronic characteristics poorly corresponding to the average values. The aim of this work is to show that the distribution functions of atomic charges, as well as chemical shifts and molecular orbital energies, can be considered as a set of simple tools for easy analysis of complex systems within the scope of nonlocal characteristics describing whole systems. The approach efficiency and analysis adequacy depend on appropriateness of molecular and cluster models used. The systems with dozens or hundreds of molecules and solid nanoparticles of almost real sizes (>40 units, >2 nm) or calculated with periodic boundary conditions and expanded cells give more adequate nonlocal characteristics than much smaller systems with several molecules and small clusters (<10 units, <1 nm) can give.