Article ID Journal Published Year Pages File Type
5394837 Computational and Theoretical Chemistry 2012 7 Pages PDF
Abstract
► Nuclear quadrupole coupling constants (NQCCs) are studied at DFT and MP2 levels. ► For uracil and thymine we compare DFT, ab initio and experimental values. ► We select three functionals and focus on intermolecular interactions. ► There are large effects of proton transfer on NQCC in DNA base pairs. ► The computed changes of NQCC do not depend significantly on the approximation.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
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