Ab Initio Calculations on Uracil-Water
Journal Article
·
· Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
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.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15010448
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 11 Vol. 103; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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