ISSN:
1432-2234
Keywords:
Electron density
;
Gaussian models
;
Point charge models
;
Water molecule
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The electron density of the water molecule, as calculated by a standard program, is approximated by linear combinations of spherical Gaussians. The accuracy of the result is studied as a function of the numbers and positions of the Gaussians. Since this shows where the charge is located in the molecule it has immediate physical significance. The building-up of the density can be followed in more and more detail. From these expansions, point charge models of water are readily deduced. These are compared with models of similar kinds used by other authors. Some of the calculations have been repeated with a wavefunction of higher accuracy to investigate the stability of the results. Results show that the more accurate density requires more Gaussians to represent its greater complexity.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526294
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