Topic
Water dimer
About: Water dimer is a research topic. Over the lifetime, 1159 publications have been published within this topic receiving 88064 citations.
Papers published on a yearly basis
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Papers
TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
Abstract: Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble at 25 °C and 1 atm using six of the simpler intermolecular potential functions for the water dimer: Bernal–Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P. Comparisons are made with experimental thermodynamic and structural data including the recent neutron diffraction results of Thiessen and Narten. The computed densities and potential energies are in reasonable accord with experiment except for the original BF model, which yields an 18% overestimate of the density and poor structural results. The TIPS2 and TIP4P potentials yield oxygen–oxygen partial structure functions in good agreement with the neutron diffraction results. The accord with the experimental OH and HH partial structure functions is poorer; however, the computed results for these functions are similar for all the potential functions. Consequently, the discrepancy may be due to the correction terms needed in processing the neutron data or to an effect uniformly neglected in the computations. Comparisons are also made for self‐diffusion coefficients obtained from molecular dynamics simulations. Overall, the SPC, ST2, TIPS2, and TIP4P models give reasonable structural and thermodynamic descriptions of liquid water and they should be useful in simulations of aqueous solutions. The simplicity of the SPC, TIPS2, and TIP4P functions is also attractive from a computational standpoint.
39,483 citations
TL;DR: In this paper, the authors carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near Hartree-Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry.
Abstract: We have carried out a natural bond orbital analysis of hydrogen bonding in the water dimer for the near‐Hartree–Fock wave function of Popkie, Kistenmacher, and Clementi, extending previous studies based on smaller basis sets and less realistic geometry. We find that interactions which may properly be described as ‘‘charge transfer’’ (particularly the n‐σ*OH interaction along the H‐bond axis) play a critical role in the formation of the hydrogen bond, and without these interactions the water dimer would be 3–5 kcal/mol repulsive at the observed equilibrium distance. We discuss this result in relationship to Klemperer’s general picture of the bonding in van der Waals molecules, and to previous theoretical analyses of hydrogen bonding by the method of Kitaura and Morokuma.
2,891 citations
Cray1
TL;DR: In this article, the resolution of the identify (RI) was used to replace the use of four-index-two-electron integrals with linear combinations of three-index integrals.
1,261 citations
TL;DR: In this article, a systematic series of calculations encompassing a wide range of basis sets and correlated methods has been used to estimate the complete basis set, full CI hydrogen bond strength in the water dimer system.
Abstract: A systematic series of calculations encompassing a wide range of basis sets and correlated methods has been used to estimate the complete basis set, full CI hydrogen bond strength in the water dimer system. The largest basis set included up through h polarization functions on oxygen and g functions on hydrogen. The complete basis set limit for the self‐consistent‐field (SCF) interaction energy is estimated to be −3.55 kcal/mol with an accompanying correlation contribution of ∼−1.5 kcal/mol. This leads to an interaction energy of −5.1 kcal/mol, exclusive of vibrational zero‐point considerations, and is in good agreement with experimental measurements of −5.4±0.7 kcal/mol. Inclusion of an approximate adjustment for the basis set superposition error via the Boys/Bernardi counterpoise correction was found to substantially improve agreement with ΔE∞, our estimate of the complete basis set interaction energy, at the both the SCF and correlated levels for basis sets that were lacking in sufficient near‐valence d...
1,099 citations
TL;DR: In this article, the optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock and second order perturbation theory (for n=2-4) levels of theory with an augmented correlation consistent double zeta basis set.
Abstract: The optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree–Fock (for n=2–6) and second order perturbation theory (for n=2–4) levels of theory with an augmented correlation consistent double zeta basis set At the MP2 level this basis set yields very accurate results for the structure, dipole moment, and polarizability of the water monomer as well as results of comparable accuracy for the structure, binding energy, and harmonic vibrational frequencies of the water dimer The optimal structure of (H2O)4 and the harmonic frequencies of (H2O)3,4 are the first ones reported at a correlated level for these species Analysis of the structural trends reveals that the separation between neighboring oxygen atoms decreases exponentially with increasing cluster size The predicted R0(O–O) for the ring hexamer is less than 002 A shorter than the interoxygen separation in ice Ih Furthermore, the trends in the harmonic vibrational frequencies sugge
803 citations
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Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 7 |
| 2024 | 19 |
| 2023 | 25 |
| 2022 | 51 |
| 2021 | 32 |
| 2020 | 17 |