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Compton profile and charge transfer of CaCl2 | ||
| Kirkuk Journal of Science | ||
| Article 1, Volume 10, Issue 3, 2015, Pages 182-191 PDF (0 K) | ||
| DOI: 10.32894/kujss.2015.104998 | ||
| Author | ||
| Sameen F. Mohammed | ||
| Abstract | ||
| The purpose of the present work study the experimental of electron momentum density for CaCl2 which is measured for the first time by imploying 100mCi 241Am Compton spectrometer. To compare experimental momentum densities the Compton profiles has been studied using Hartree–Fock within linear combination of atomic orbitals(LCAO) and simple ionic model. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree–Fock data. To evaluate the charge transfer the ionic model for number of configuration of (Ca+x)(Cl-x/2)2 has been used to estimate the charge transfer on compound formation. This model supports transfer of 0.5 electrons from 4S state of each Ca Atom to 3P State of Cl2. | ||
| Keywords | ||
| CaCl; LCAO method; Charge Transfer; Compton Profile; Ionic Model | ||
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