ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
In a previous paper we proposed a new electrostatic description of the molecular electronic density in terms of charges, dipoles, quadrupoles, octupoles, etc. In this paper we apply this analysis to some first members of alkanic, ethylenic, acetylenic, alcoholic, aldehyde, amine, and nitrile series. Results show the clear transferability of the atomic descriptions for chemically similar atoms as well as the remarkable sensitivity of the electronic density versus changes in the basis sets, pointed out in our previous work. We discuss the calculation of molecular potentials from these atomic descriptions (and present an example) and some practical applications.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560300510
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