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- MP2 correlation interaction energy covers the intersystem correlation energy, change of intrasystem correlation energy, and the mixing term. The first term covers the second order dispersion energy (i.e., r6, r8, r10, r12,. terms) while the second term includes the change of coulombic energy when passing from HF to MP2 level. Dipole and quadrupole moments are mostly overestimated at HF level by about 10–20%
- Chem. Phys. Lett. The experimental stabilization energy of the benzene.Ar amounts to about 350 cm−1 (92), the MP2 stabilization energy obtained with medium basis set (4s2p2d/2s2p/7s4p2d If - basis set for C,H, and Ar, respectively) is 396 cm−1 (36), while that obtained with extended basis set (8s5p4d3f/4s3p/15s/10p/5d/5f) is too large (553 cm−1 - 36). The agreement between theory and experiment for the medium-sized basis set is due a compensation of errors: size of basis set on one hand and neglect of higher correlation energy contributions on the other hand. It should be mentioned that the experimental value referred above has been reevaluated. This indicates that outcomes of experimental studies should be taken with care, including the DNA base pairs experiments. For a long time, the only data available were gas phase interaction enthalpies from mass field spectroscopy by Yanson et al. (93). Their reliability could be questioned because determination of enthalpy from the slope of the van't Hoff curve may be ambiguous. However, they are in a good agreement with theoretical results, including MP2 studies (17). Recently, Dey et al. (94) reported gas phase pseudoasociation constants for DNA base pairs. We tried to reproduce their results using the calculated interaction enthalpies and the entropy contribution obtained within the rigid rotor and harmonic oscillator - ideal gas approximations (P. Hobza and J. Šponer, submitted to). The difference between experimental and theoretical values was very large. Taking into account the quality of the theoretical MP2 procedure used the experimental values mentioned are suspicious. In addition it means that the two available gas phase experimental studies on DNA base pairs are mutually inconsistent. We assume that some assumptions given in ref. 94 (reproducibility of the desorption process and/or the thermodynamic equilibrium in the beam expansion) were not fulfilled
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- J. Am. Chem. Soc. , 97 6624 These data were obtained at the HF/4–31G level with dispersion energy evaluated by the second-order sum-of-state perturbation method (W. A. Lathan, G. R. Pack and K. Morokuma, (1975)), and represented benchmark values for nearly a decade. Our MP2/6–31G* calculations qualitatively improve these data by addresing two following items. I) The method applied by Aida can evaluate the dispersion attraction, but it does not take into consideration the intrasystem correlation interaction energy. The intrasystem correlation interaction energy reduces the electrostatic (dipole - dipole) interaction compared with the HF level II) To evaluate the interaction energy properly, the basis set of atomic Orbitals must be flexible enough to cover the space between the interacting monomers; i.e., it must contain diffuse and polarization functions. 4–31G basis set does not fulfil any of these conditions, while our basis set contains one set of d-polarization functions especially modified to evaluate the dispersion contributions (diffuse polarization functions with an exponent of 0.25)
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