✦ LIBER ✦

Multipole expansions for large molecules: Representation of the junction between subunits

✍ Scribed by F. Vigné-Maeder

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 518 KB
Volume: 133
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87078-1

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✦ Synopsis

A technique to improve the representation of the junctions in multicentered multipolar expansions is described for large molecules built from constituent fragments. Molecules with polar (silica cluster), non-polar (butane) and conjugated bonds (hexatriene) are treated as examples.