Increments for N, 0, Cl and F atoms have been estabhshed and incorporated in the Schulman-Disch empirical formula for hydrocarbons to calculate the zero-point energies of organic and inorganic molecules containing these atoms. The correlation between the calculated and the reported zero-point energi
Estimation of zero-point energies of bromo and thio compounds
β Scribed by Mustafa R. Ibrahim; Zacharia A. Fataftah
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 380 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0009-2614
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The specific surface energy of the ( 1 12) face of the chalcopyrite structure AIRIIICZ1 compounds is calculated accounting for contributions from long-ranged, metallic forces and short-ranged, directional covalent forces. From the surface energies the bulk modulus and the atomization energy of all A
Calculations are made of the effect of the zero point lattice vibrations in the out-of-plane mode on the interlayer spacing and the C,, elastic constant of a graphite crystal. It is found that these vibrations expand the lattice by about 0.5% and contribute 0.24 x 10" dynes/cm' to C,,.