Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 22, Pages 7268-7271Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp0613889
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Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P-( f, d)+ dif basis set. All ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional ( BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one of the ten (H2O)(2) stationary points studied here.
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