An interaction pair potential function for 1,4,7,10-tetraaza-cyclododecane (cyclen) and water has been derived from ab-initio molecular orbital computations. The 250 computed points of the energy surface for the water-cyclen interaction have been fitted with an analytical potential of the form
where A, B. C, and D are constants, and qi, and qj are the atomic charges of the i-th atom of water and the j-th atom of cyclen at infinite separation.
Received: 1985-4-29
Published Online: 2014-6-2
Published in Print: 1985-6-1
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