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Multipole moment analysis for hydrides, fluorides, and lithium compounds of first‐ and second‐row elements
Author(s) -
Köster Andreas M.,
Jug Karl
Publication year - 1993
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.560480504
Subject(s) - electronegativity , quadrupole , multipole expansion , chemistry , lithium (medication) , diatomic molecule , dipole , basis set , moment (physics) , basis (linear algebra) , atomic physics , computational chemistry , charge (physics) , ab initio , lithium atom , atomic charge , ab initio quantum chemistry methods , molecule , quantum mechanics , ion , physics , mathematics , ionization , density functional theory , geometry , organic chemistry , medicine , endocrinology
Abstract A method is presented that conserves all local dipole moments in a partitioning of overlap charge between pairs of atoms. The approximate conservation of quadrupole and higher‐moment components can be used as a criterion for the suitability of atomic basis sets. Ab initio calculations are presented for hydrides, fluorides, and lithium compounds of first‐ and second‐row elements in a systematic study of compounds and basis sets. The best suitable basis set for each series is determined by the criterion of best approximate conservation of quadrupole moment components. A linear relation between charge shifts and Mulliken electronegativity differences is established for diatomic molecules. © 1993 John Wiley & Sons, Inc.