The dispersion force of physical adsorption : I. Local theory
β Scribed by Xue-Pei Jiang; Flavio Toigo; MiltonW. Cole
- Publisher
- Elsevier Science
- Year
- 1984
- Weight
- 83 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0167-2584
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The reproduction of the interatomic potential in He2, Ne2, and Ar, by Kohn-Sham theory is investigated using a density functional program which can perform counterpoise corrections for both basis sets and numerical integration. None of the functionals considered accounts successfully for the dispers
Density functional (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average dev