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Ab initio SCF MO study of the hydrogen-bonded dimers of cyanogen with HF and HCl

✍ Scribed by Alan Hinchliffe

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 168 KB
Volume: 87
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83002-9

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✦ Synopsis

L~gesulc gaussmn orbItal SCF MO alculat~ons are prcsenlsd for the hldrogcn-bonded complcwr NCCN...HF and NCCN ..HCI. Calculated equrhbnum geometries. hydropn-bond dls>ocwion energies snd selcctrd oncs'lcctron proprrtws XC given to supplement w3ilable e\perlmcnral data. Cbangcs ol clcctron dlstrlbution on cornpIe\ formatron are dlscusscd III terms of Mullken popul~r~on lndxes

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