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Study of localizability for some small molecules

✍ Scribed by Ede Kapuy; Cornelia Kozmutza; Raymond Daudel

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 247 KB
Volume: 72
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80290-9

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✦ Synopsis

Recerred 2 October 1979; III fiial form 7 March 1980 locehzed charge denntres of some small molecules at theu experimental and calculated equiliirium geometries have been studred using the 6-31G and 6-31G/d basis sets. introducing polarization functions it has been found that the bond-pair cfuuge drstnbutions are "more", while the lone-pau ones are "less" locahzed at their theoretically determmed totakrtergy minima than at the correspondmg expertmental geometries.

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