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Ab initio calculations on uracil-water

Abstract:

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 Møller-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,...

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Publication status:
Published

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Publisher copy:
10.1021/jp983337k

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY A More from this journal
Volume:
103
Issue:
11
Pages:
1611-1618
Publication date:
1999-03-18
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
Language:
English
Pubs id:
pubs:52790
UUID:
uuid:fb94e47f-40b2-489e-b356-db4b7028d3b9
Local pid:
pubs:52790
Source identifiers:
52790
Deposit date:
2013-11-16

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