P.S. Bagus, I.P. Batra, et al.
Chemical Physics Letters
The two-body Hartree-Fock potential for water-water interaction has been partially corrected by addition of the water-water dispersion interaction recently computed by the Quantum Chemistry Group at the University of Warsaw (Professor W. Kołos) using a perturbation technique. The new potential has been used in a Monte Carlo simulation of liquid water, where 343 water molecules per unit cell have been considered. The main part of the simulation has been performed at T=25°C; however, some work is presented for T=4°C and for T=75°C. The computed pair correlation functions gO-O, gO-H, and gH-H are in good agreement with the experimental data; agreement is found not only for the main peak of gO-O at ∼2.9 Å, but also for the second peak at ∼4.5 Å and the third peak at ∼7.0 Å. To further verify the agreement between simulated result and experimental data, we have computed the neutron scattering and the x-ray scattering intensities at different scattering angles. Again the agreement between simulation and experiment is good, thus providing a strong indication that the potential obtained on a quantum-mechanical basis is a realistic one. Copyright © 1975 American Institute of Physics.
P.S. Bagus, I.P. Batra, et al.
Chemical Physics Letters
H. Kistenmacher, G.C. Lie, et al.
The Journal of Chemical Physics
M.H. Whangbo, V.H. Smith Jr, et al.
Journal of Physics B: Atomic and Molecular Physics
E. Clementi
International Journal of Quantum Chemistry