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Topological partitioning of electron densities from spin-coupled wavefunctions

✍ Scribed by David L. Cooper; Neil L. Allan

Book ID
103025527
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
550 KB
Volume
150
Category
Article
ISSN
0009-2614

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✦ Synopsis

The zero-flux surface criterion for partitioning the total molecular electron density is extended to deal with wavefunctions constructed directly from non-orthogonal orbitals. This topological analysis is used for total electron densities from spin-coupled wavefunctions to investigate the process of bond formation in the electronic ground states of LiH and BH, and to compare two different descriptions of the pyridine molecule.

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