Improved van der Waals potentials for alkali halide crystals
โ Scribed by I.M. Boswarva; C.S.N. Murthy
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 422 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0022-3697
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations.
on interplate separation as the nonretarded many-body Lif-Nonsingular van der Waals potentials are developed, from the shitz potential. The same is true for two rigid spheres at newly established nonsingular intermolecular interactions by two small enough intersurface separations. The more realistic
We hwc calculared the spherIcal un and amsotroplc radial components "1 and UJ m rhc usual Lcgendrc cupmwon ior thz rlgld rotor He-N\* potennal usmg the method of Tang and Toenmes Potcnrlal tunes covermg the rx~gr oi mtemuclear distances from 2.5 to 8 0 ii, which mcludes the munmum rcgon. arc prcscnr