Small Clusters of Water Molecules Using Density Functional Theory

Estrı́n, Darío A.; Paglieri, Luca; Corongiu, G.; Clementi, E.

doi:10.1021/jp950696w

Cited by 190 publications

(187 citation statements)

References 67 publications

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“…In this Appendix, the geometry and the vibrational frequencies of the isolated water molecule are reported and compared with previous studies [87][88][89][90][91][92][93] in order to assess the quality of the computational methodology adopted. The water molecule belongs to the C 2v point group.…”

Section: Appendix A: Analysis Of the Water Molecule: Geometry And Frementioning

confidence: 99%

“…92 It has been demonstrated that DFT calculations using the B3LYP exchange-correlation functional (combining the Becke threeparameter hybrid functional for exchange, B3, which includes a fraction of Hartree-Fock exchange, with the Lee, Yang and Parr nonlocal functional for correlation, LYP [94][95][96] ) provide a much better description of the water monomer compared to using other density functionals such as PP (combining the gradient correction of Perdew and Wang for exchange, and that of Perdew for correlation 97,98 ), and BP (combining the exchange functional of Becke and the Perdew functional for correlation 98,99 ), and comparable to that provided by MP2 methodology, 92 particularly for harmonic vibrational frequencies. 90 …”

Section: Appendix A: Analysis Of the Water Molecule: Geometry And Frementioning

confidence: 99%

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Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Section: Appendix A: Analysis Of the Water Molecule: Geometry And Frementioning

confidence: 99%

Section: Appendix A: Analysis Of the Water Molecule: Geometry And Frementioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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“…29 We used the Becke3LYP nonlocal exchange correlation functional, 30 which has been extensively used in studies of hydrogenbonded clusters and tested against MP2, MP4, and G2 ab initio calculations. 13,14,[31][32][33][34][35][36][37][38] See for instance Novoa and Sosa. 36 These authors found that the B3LYP functional predicts hydrogen-bonding geometries that are in very good agreement with MP2 geometries.…”

Section: Computational Detailsmentioning

confidence: 99%

Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An ab initio study

Parra

Zeng

1999

The Journal of Chemical Physics

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, "Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An ab initio study" (1999 Ab initio calculations are used to provide information on the mixed dimers and cyclic trimers of the methanol-trifluoromethanol system. In order to better understand the systems, the monomers and their corresponding dimers and trimers are also investigated. Molecular structures and harmonic frequencies are obtained at the B3LYP/6-311ϩϩG(d,p) level. Interaction energies are calculated with the MP2 and B3LYP methods using the 6-311ϩϩG(d,p), 6-311ϩϩG(2d,2p), and 6-311ϩϩG(3d,2p) basis sets for the dimers and heterodimers. The 6-311ϩϩG(d,p) basis set was used to calculate the interaction energies for the trimers and heterotrimers. Because the primary goal of this study is to examine cooperative effects, particular attention is given to parameters such as O...O distances, electronic charge densities at the bond critical points, enhanced dipole moments, shifts in the stretching frequencies of the donor O-H bond, and the length of the donor O-H bond.

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“…22,23 So, this is a useful system to test the DFT based EFP method. The effective fragment potential must be tested for both mixed dimers: H donor DFT/H acceptor EFP and vice versa, since the two water molecules in the water dimer are not equivalent.…”

Section: A Water Dimermentioning

confidence: 99%

Density functional theory based effective fragment potential method

Adamovic

Freitag

Gordon

2003

The Journal of Chemical Physics

126

147

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The effective fragment potential (EFP) method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree-Fock (HF) theory. Here, a density functional theory(DFT) based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties (multipole moments, polarizabilitytensors, screening parameters, and fitting parameters for the exchange repulsion potential) are recalculated and optimized, using the B3LYP functional. Initial tests for water dimer, small water clusters, and the glycine-water system show good agreement with ab initioand DFT calculations. Several computed properties exhibit marked improvement relative to the Hartree-Fock based method, presumably because the DFT based method includes some dynamic electron correlation through the corresponding functional. KeywordsDensity functional theory, Solvents, Ab initio calculations, Discrete systems, Electron correlation calculations Disciplines Chemistry CommentsThe following article appeared in Journal of Chemical Physics 118 (2003) The effective fragment potential ͑EFP͒ method, is a discrete method for the treatment of solvent effects, originally formulated using Hartree-Fock ͑HF͒ theory. Here, a density functional theory ͑DFT͒ based implementation of the EFP method is presented for water as a solvent. In developing the DFT based EFP method for water, all molecular properties ͑multipole moments, polarizability tensors, screening parameters, and fitting parameters for the exchange repulsion potential͒ are recalculated and optimized, using the B3LYP functional. Initial tests for water dimer, small water clusters, and the glycine-water system show good agreement with ab initio and DFT calculations. Several computed properties exhibit marked improvement relative to the Hartree-Fock based method, presumably because the DFT based method includes some dynamic electron correlation through the corresponding functional.

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Small Clusters of Water Molecules Using Density Functional Theory

Cited by 190 publications

References 67 publications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Hydrogen bonding and cooperative effects in mixed dimers and trimers of methanol and trifluoromethanol: An ab initio study

Density functional theory based effective fragment potential method

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