Ab initio calculations of dispersion coefficients for nucleic acid base pairs.
The results of ab initio calculations of two- and three-body dispersion coefficients for the four most important nucleic acid bases are reported. The isotropic as well as anisotropic coefficients were found by using the time-dependent Hartree-Fock approach and the aug-cc-pVDZ basis set. Single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)] was used to find the values of static polarizabilities which were subsequently used to estimate the values of the CCSD(T) dispersion coefficients. A comparison of these estimated CCSD(T) dispersion coefficients with coefficients found by using empirical approaches based on atomic contributions revealed that the latter are not reliable.
Haley
Terence P
TP
Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056, USA.
Graybill
Eric R
ER
Cybulski
Slawomir M
SM
D016880:Anisotropy; D020029:Base Pairing; D002627:Chemistry, Physical / Q000379:methods*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009690:Nucleic Acid Conformation; D009696:Nucleic Acids / Q000737:chemistry*; D013997:Time Factors
D009696:Nucleic Acids