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A theoretical study of weak complexes of acetylene: An energy decomposition analysis

✍ Scribed by Sid Topiol; Anne-Marie Sapse; Jeffrey Bunce

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 273 KB
Volume: 124
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)85066-7

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✦ Synopsis

Complexes of C,H, with HF and NH, are studied at the Hartree-Fock level with the 6-31G** basis set. Both complexes, which have qualitatively different structures, are held together by electrostatic forces based on a Morokuma energy decomposition analysis.

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