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:
A physically meaningful charge partitioning rooted in Mulliken's scheme meets with success, provided the usual equipartitioning of overlap populations involving dissimilar atoms is abandoned in favor of a constraint rendering all alkane carbons as similar as possible to one another. Charge analyses are to be carried out after configuration interaction involving reasonably large optimized basis sets. At this level, both the relative ordering and the magnitude of theoretical atomic charges in hydrocarbons are precisely those required for energy calculations of alkanes and alkenes featuring atomic charges in an explicit manner.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290303
