期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 22, 页码 7268-7271出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp0613889
关键词
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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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