ISSN:
1432-2234
Keywords:
Key words: Density functional theory
;
Electrostatic potential
;
Multipole expansion
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The recently developed Asymptotic Density Model (ADM) [6, 9] is here implemented in the density functional framework using the program deMon-KS [13]. While the original implementation divided the atoms into a core shell and a valence shell, the present version allows for an arbitrary number of shells making it therefore more flexible and, as shown with benzene, potentially more accurate. Moreover, since this method is derived through Poisson's equation, an expression for the electronic charge density is also obtained. However, the present discussion will restrict itself to the electrostatic potential. Finally, even though this method requires parametrization, it is shown that the parameters obtained for homonuclear diatomic species, and used as is in molecular calculations, yield satisfactory results. Indeed, the ADM reproduces almost all basic features of the MEP for all molecules presented here, (water, ammonia, ethylene, acetylene, hydrogen cyanide, carbon monoxide, benzene, nitrous acid).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050199
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