The potential energy surface for the interaction of uracil with one water molecule is investigated using ab initio techniques. The structures of four cyclic minima, as well as two transition-state structures, have been determined using second-order Moller-Plesset perturbation theory (MP2) and the interaction-optimized DZPi basis set. At the optimized geometries, the counterpoise-corrected interaction energies have also been computed with a slightly larger basis set containing bond functions, labeled ESPB.
Revised: January 23, 2012 |
Published: March 18, 1999
Citation
Mourik V., S.L. Price, and D.C. Clary. 1999.Ab Initio Calculations on Uracil-Water.Journal of Physical Chemistry A 103, no. 11:1611-1618.