Comparative calculations on ferroelectric HCl and HF
β Scribed by C. Merkel; A. Blumen
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 293 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
Calculations of far-infrared spectra for the weakly bound complexes (HF),, (HCI), and (HBr), are reported. For (HF), and (HCl)z, potentials fitted to ab initio data are used. Spectra are also predicted using simple classical electrostatic potentials. The method involves diagonalising the Hamiltonian
Ab initio SCF MO calculations with gauss&-type orbit& have been '@formed on the perchlorate ion. The results correlate very well with those obtained from recent photoe~ec~on spectra, and they have been compared to remulti Llomputed u&g the &attered-wave method. The influence of chlorine 3d orbit& in
Three statronary points on the SCF 4-31G energy hypersurface of HF-HCI were e\arnined. Two of them are real rnuurna mrrespondmg to HF HCl and HCI HF quasthnear structures. The thud one, a cychc structure, 1s a saddle pomt. The role of the basts-set superposttron error and of drspersron energy 1s dts
## Abstract **Summary:** The performance of Density Functional Theory (DFT) methods in predicting ethylene polymerisation and/or oligomerisation activity in selected aluminium and scandium based complexes was studied using both DFT and postβHartreeβFock CCSD(T) calculations. Whereas previous report