TITLE

Is the Gaussian-2 technique reliable for determining the energetics of small molecular dications

AUTHOR(S)
Petrie, Simon
PUB. DATE
August 1997
SOURCE
Journal of Chemical Physics;8/22/1997, Vol. 107 Issue 8, p3042
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents a quantum chemical study of 39 molecular dications comprising between two and four atoms. Use of the Gausson-2 (G2) procedure and several variants; Model-based techniques applied to molecular dications; Discrepancies evident in the calculated enthalpies of formation; How G2 and its variants are less suitable for characterizing molecular dications.
ACCESSION #
4266804

 

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