ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Compact, convenient expressions for the electron density are derived using a fitting functional. Results are given for H2O, CH4, HF, NH3, and PH3, 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.
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560250510
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