Bond energies and the Compton profile for molecules
โ Scribed by Coulson, C.A.
- Book ID
- 127058655
- Publisher
- Taylor and Francis Group
- Year
- 1973
- Tongue
- English
- Weight
- 105 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
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## Abstract A new approach is suggested to the assignment of bond energies in molecules and clusters. It uses a shareholder principle for the redistribution of the shifts in atomic energies, which arise in a molecule, on the bonds. The scheme is directly suitable for semiempirical methods, where on
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 hei
Self-consistent wnvcfunctlon\ ,trc obt,uncd III t11u tiT;S Xa! model for a tree water molecule ns well as dimcrs nnd trirncrs. 'l hc dnrier and tnmer results nrc 5yr~thcsi~cd to deduce the contr:bution of the Iiydrogcn bond to tilt Compton profile of water. Illis otfcrb a wry re.3son.3blc cxplanntlo