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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

Puni tekst: engleski pdf 11.536 Kb

str. 11-15

preuzimanja: 290



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.

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