Mpller Plesset perturbation theory, hydrogen

In earlier theoretical studies Shen and coworkers used Hartree-Fock self-consistent-field (HF) calculations with different basis sets to study water complexes of anionic ONO—O-30. Two stable ONO—O isomers, cis and trans, formed hydrogen bonds with H2O molecules at different positions. Second-order Mpller-Plesset perturbation theory (MP2) with a 6-311+G(d,p) basis set has also been applied to the study of ONO—O-, (H2O), (n = 1 or 2) complexes31. Koppenol and Klasinc studied the cis and trans conformers as well as the transition state for torsional motion of ONO—O- at the HF/6-31(d) level32. In their calculations, the trans conformer is slightly more stable than the cis form, and the rotational barrier was thought to be quite high. However, correlated methods (MP2) were also used to study this molecule, and they predict that the cis conformer is more stable than the trans conformer33,34. 

The most extensive analysis of the nature of intermolecular interaction components in hydrogen-bonded complexes of nucleic acid bases is that performed by Toczylowski et al. [26], The authors presented the results of calculations obtained on the basis of the intermolecular Mpller-Plesset perturbation theory using... 

The ab initio HF calculations reported below have been performed with the GAUSSIAN 76 [26] program package. The atomic basis sets applied are a minimal (STO-3G [26]) one, a split valence (6-31G [26]) one, a split-valence one plus a set of five d-functions on carbon (6-31G [26]), and one with an additional set of p-functions on hydrogen (6-31G [26]). The correlation energy has been computed using Mpller-Plesset many body perturbation theory of second order (MP2) [27], the linear approximation of Coupled Cluster Doubles theory (L-CCD)... 

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