A potential for molecular dynamics simulations of structural and dynamic properties of hydrate aluminosilicates
- 31 October 1991
- journal article
- Published by Elsevier in Materials Chemistry and Physics
- Vol. 29 (1-4) , 357-367
- https://doi.org/10.1016/0254-0584(91)90030-x
Abstract
No abstract availableThis publication has 19 references indexed in Scilit:
- Molecular dynamics studies on zeolites. Part 5.—Discussion of the structural changes of silicaliteJournal of the Chemical Society, Faraday Transactions, 1991
- Molecular dynamics studies on zeolites. 4. Diffusion of methane in silicaliteThe Journal of Physical Chemistry, 1990
- Molecular dynamics studies on zeolites. 3. Dehydrated zeolite AThe Journal of Physical Chemistry, 1988
- Molecular dynamics studies on zeolites. II: A simple model for silicates applied to anhydrous natroliteZeolites, 1987
- An analysis of the electron density distribution in the free and polarized H2O molecule as calculated in the local density approximationThe Journal of Chemical Physics, 1986
- Effect of an electric field on a methane molecule. II. Calculation of the degeneracy splitting of the ν3 band. Expression of the second derivatives of the CH4 dipole moment and evaluation of the second derivative of the C–H bond polarizabilityThe Journal of Chemical Physics, 1985
- Finite-field calculations of molecular polarizabilities using field-induced polarization functions: second- and third-order perturbation correlation corrections to the coupled Hartree-Fock polarizability of H2OMolecular Physics, 1979
- Revised central force potentials for waterThe Journal of Chemical Physics, 1978
- Electric dipole moments of low J states of H2O and D2OThe Journal of Chemical Physics, 1973
- Dipole moment of water from Stark measurements of H2O, HDO, and D2OThe Journal of Chemical Physics, 1973