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The electrostatic term in lattice-energy calculations: C2H2, CO2and C2N2

✍ Scribed by Hirshfeld, F. L. ;Mirsky, K.


Book ID
114522578
Publisher
International Union of Crystallography
Year
1979
Weight
594 KB
Volume
35
Category
Article
ISSN
0567-7394

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New high-level quantum chemical calculations have been undertaken to understand the rates and mechanisms of the reactive and associative channels for the reactants C2H2(+) + H2. The reactive channel, which produces C2H3(+) + H, has been shown to be slightly endothermic, confirming earlier calculatio