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Fitting electron densities of molecules
Author(s) -
Hall G. G.,
Smith C. M.
Publication year - 1984
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.560250510
Subject(s) - electron density , virial theorem , electron , molecule , chemistry , atomic physics , charge density , charge (physics) , volume (thermodynamics) , statistical physics , computational chemistry , molecular physics , physics , quantum mechanics , galaxy
Compact, convenient expressions for the electron density are derived using a fitting functional. Results are given for H 2 O, CH 4 , HF, NH 3 , and PH 3 , and show the accuracy obtainable using differing numbers of functions on each center. The definition of an atomic charge using these expressions is discussed and it is shown that the Bader virial‐partitioning definition, in which the density is integrated over a volume around each nucleus, leads to convergent results.