Electronic correlation contribution to the three‐body potentials for water trimers

Habitz, Peter; Bagus, Paul S.; Siegbahn, Per E. M.; Clementi, E.

doi:10.1002/qua.560230509

Cited by 35 publications

(15 citation statements)

References 23 publications

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“…Habitz et al later extended the previous calculations to include configuration interaction, but found that these corrections (which include dispersion terms such as the ATM) contribute little to the total three-body effect in water trimer. 249 Clementi et al later directly fit these three-body effects to the classical polarization analytical form250 and extended this formalism to fourbody terms. 251 The polarization energy (for a model based on bond polarizabilities) is written as ^pol -~2…”

Section: B Aqueous Systemsmentioning

confidence: 99%

Many-Body Effects in Intermolecular Forces

Elrod¹,

Saykally²

1994

Chem. Rev.

361

272

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Section: B Aqueous Systemsmentioning

confidence: 99%

Many-Body Effects in Intermolecular Forces

Elrod¹,

Saykally²

1994

Chem. Rev.

361

272

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“…Fortunately, four-body and higher order terms are usually negligible [1][2][3][4][5][6][7][8]. This is of particular importance since almost all of molecular modeling procedures ignores non-additive contributions to the total energy of molecular systems.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, corrections for electron correlation are important contributions to amount of individual n-body terms frequently imposing increase of their magnitudes. On the other hand many-body contributions can substantially vary with the relative orientation of monomers [5,6] and can originate from distinct types of interactions. For example in case of water molecules energies of hydrogen bonding are two order stronger than for van der Waals interactions in noble gas clusters.…”

Section: Introductionmentioning

confidence: 99%

Non-additive interactions of nucleobases in model dinucleotide steps occurring in B-DNA crystals

Cysewski

2010

J Mol Model

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Non-additivity of base-base interactions in all ten possible model dinucleotide steps were analyzed on MP2/aug-cc-pvDZ quantum chemistry level. Selected conformations of four nucleobases exactly matched to ones occurring in B-DNA crystals. In most of 162 analyzed tetramers both threeand four-body contributions are negligible except of d(GpG) steps. However, in these dinucleotides both contributions are always of opposite signs and in all cases the sum of all non-additive part of intermolecular interactions do not exceed 2.6 kcal/mol. This stands for less than 5% of the overall binding energy of dinucleotide steps. Also replacements of guanine with 8-oxoguanine in d(GpG) systems introduces non-additivity of the same magnitude as for canonical dinucleotides. It is observed linear relationships between values of the total binding energy obtained in the tetramer basis set and estimated energy exclusively in dimers basis sets with assumption of pairwise additivities. For all analyzed dinucleotides steps there are also linear correlations between amount of non-additive contributions and magnitude of pairs interactions. Based on differences in electrostatic contribution to the total binding energy of four nucleobases and polarity of dinucleotide steps three distinct classes of dinucleotide steps were identified.Response to Reviewers: 1) I recommend to do a careful proofreading, there are many typos and some sentences are difficult to understand. Thank you. Careful proofreading was applied and text was modified accordingly.2) Page 3, Results and discussion Alltogether 162 dinucleotide steps were analyzed. The number of individual steps is variable, why is it so? Why there was 48 d(GpG) steps, but only 10 d(GpC) steps? What were the PDB codes of structures from which steps were chosen, and which steps (chain ID, res ID) were chosen? What was the resolution of these structures? This information could go to the Supplementary material.In supplementary material details related to analyzed structures are provided now. The differences in dinucleotide populations have strictly technical reason. Since in my previous work accepted for publication in Int.J.Quantum Chem. (DOI:10.1002/qua.22435) detailed analysis of d(GpG) steps were presented I have just included these data in this work. Consequently this dinucleotide is overrepresented. Since it constitutes its own class I do not think that such overrepresentation changes papers conclusions. On the other hand it is not necessary extending the number of other dinucleotide steps since the non-additivity is quite small and they were selected from broad range of data according to IIE and structural parameters diversities.3) Page 3, Results and discussion The numbers of steps are large enough to perform some statistical analysis of resulting energies. E.g. ANOVA could be performed to test whether the mean energies in dinucleotide steps differ significantly each from other. Also, is the distribution of energies for individual steps Gaussian or not? If not, some non-parametric ...

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“…Small water clusters have also been the subject of a number of theoretical studies. − See ref for a review of some older theoretical work on the dimer. Most of these investigations were restricted to the determination of the most stable structures and the corresponding binding energies and harmonic vibrational frequencies.…”

Section: Introductionmentioning

confidence: 99%

“…A question that was first addressed in a series of pioneering papers by Clementi and collaborators [16][17][18][19][20][21] is the importance of the nonadditive many-body interactions on the properties of liquid water. They included the three-and four-body contributions to the interaction potential that originate from the longrange induction energy, which they obtained from iterative calculations within the bond-polarization model.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory

Milet¹,

Moszyński²,

Wormer³

et al. 1999

J. Phys. Chem. A

102

106

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This paper contains a study of the pair and many-body interactions in cyclic water clusters: trimer, tetramer, and pentamer. Symmetry-adapted perturbation theory (SAPT) is applied to compute the pair-and three-body interactions directly and to analyze the individual electrostatic, induction, dispersion, and exchange contributions. The total interaction energies are also obtained by supermolecule coupled-cluster calculations including single, double, and noniterative triple excitations, CCSD(T). The three-body interactions contribute up to 28% of the total interaction energy in these water clusters in their equilibrium geometries and up to 50% of the barriers for different tunneling processes investigated in the trimer. The main three-body contribution is due to secondand third-order induction effects, but also three-body exchange effects are substantial. Dispersion contributions are only significant in the pair energy. The four-body effects are relatively small, and the five-body effects were found to be negligible. Furthermore, we tested the quality of various density functional methods for describing these many-body interactions.

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Electronic correlation contribution to the three‐body potentials for water trimers

Cited by 35 publications

References 23 publications

Many-Body Effects in Intermolecular Forces

Many-Body Effects in Intermolecular Forces

Non-additive interactions of nucleobases in model dinucleotide steps occurring in B-DNA crystals

Hydrogen Bonding in Water Clusters: Pair and Many-Body Interactions from Symmetry-Adapted Perturbation Theory

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