Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3649947
Keywords
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Funding
- USA National Science Foundation [1010674]
- University of Nebraska-Lincoln
- EPSCoR
- Office Of The Director [1010674] Funding Source: National Science Foundation
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The analytic energy gradients in combined second order Moller-Plesset perturbation theory and conductorlike polarizable continuum model calculations are derived and implemented for spin-restricted closed shell (RMP2), Z-averaged spin-restricted open shell (ZAPT2), and spin-unrestricted open shell (UMP2) cases. Using these methods, the geometries of the S-0 ground state and the T-1 state of three nucleobase pairs (guanine-cytosine, adenine-thymine, and adenine-uracil) in the gas phase and aqueous solution phase are optimized. It is found that in both the gas phase and the aqueous solution phase the hydrogen bonds in the T-1 state pairs are weakened by similar to 1 kcal/mol as compared to those in the S-0 state pairs. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3649947]
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