𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular momentum distributions and compton profiles. Effects of bonding on some small molecules

✍ Scribed by M. Roux; I.R. Epstein

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
465 KB
Volume
18
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Electronic momentum distributions a& Compton profiles have been ccllculated from minimum basis set SCF wavefunctions for H;?O, H20z, CO, CO2 and H2CO. Radial distributions md profiles have also been estimated for these molcculcs from localized molecular oibitals. The results suggest that (a) the height of the Compton peak, (p-'), may be as sensitive to the effects of cheinical bonding as the kinetic energy, (p2)/2, and that (b) the virial theorem may provide a more useful crircrion than energy minimization in assessing the accuracy of calculated bonding effects and Compton profiles.

πŸ“œ SIMILAR VOLUMES

The effects of binder viscosity and mole
The effects of binder viscosity and molecular size distribution on the fabrication and physical properties of furfuryl alcohol resin bonded graphites
✍ J.M. Dickinson; E.M Wewerka πŸ“‚ Article πŸ“… 1970 πŸ› Elsevier Science 🌐 English βš– 818 KB

The viscosities and molecular size distributions of furfuryl alcohol resin binders are shown to have important influences on the fabrication and physical properties of graphites made from them. Increasing binder viscosity to about 2000 cp improves the physical properties of the graphite. Above this,

Trends of the bonding effect on the perf
Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules
✍ Christos Christodouleas; Demetrios Xenides; Theodore E. Simos πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 163 KB

## Abstract A test set of 10 molecules (open and ring forms of ozone and sulfur dioxide as well as water and hydrogen sulfide and their respective fluoro‐ and chloro‐substituted analogs) of specific atmospheric interest has been formed as to assess the performance of various density functional theo