Collect. Czech. Chem. Commun. 1989, 54, 2910-2918

Calculation of reaction energies for ion-molecule processes of first-row ions and their hydrides

Zdeněk Herman and Rudolf Zahradník

The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8


Reaction energies calculated by quantum chemical methods are compared with reaction enthalpies obtained on the basis of experimental heats of formation. Fifty six ion-molecule reactions (X+ + H2, XH+ + H2, where X is boron, carbon, or nitrogen, and reactions involving C2H2.+, C2H4.+, and C2H6.+) have been arranged into structurally related sets. Moreover, nine processes important in connection with the C2H2 formation in interstellar clouds are treated.