Croatica Chemica Acta, Vol. 65 No. 1, 1992.
Original scientific paper
On the Different Characteristics of Medium-Sized van der Waals Molecules Obtainable from ab initio Calculations
Pavel Hobza
; J. Heyrovsky Institute of Physical Chemistry and Electrochemistry, Dolejškova 3, 182 23 Praha 8, Czechoslovakia
Abstract
Nonempirical ab initio calculations with inclusion of the correlation energy are used to generate, directly or indirectly (via an analytical form of the potential-energy surface), various properties of medium-sized van der Waals molecules. As shown for benzene- • -Ar and the benzene dimer, the calculated characteristics agree with the experimental results. If the experimental values are lacking or if they are uncertain, the theoretical characteristics can be used with confidence.
Keywords
Hrčak ID:
137252
URI
Publication date:
15.6.1992.
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