Electron momentum density distribution in Cd3P2

A study of electron momentum density distribution in Cd3P2 is reported in this work. The measurement of Compton profile is carried out on a polycrystalline sample using 59.54 key gamma-rays emanating from an Am-241 radioisotope. The theoretical calculations are performed using linear combination of atomic orbitals method following the Hartree-Fock and a posteriori density functional theories. The spherically averaged theoretical Compton profiles are in good agreement with the measurement. The best agreement is, however, shown by the Hartree-Fock scheme. Simple ionic model calculations for a number of configurations (Cd+x)(3) (p(-3x/2))(2) (0.0 <= x <= 2.0 in step of 0.2) are also performed utilizing free atom profiles. The ionic model supports transfer of 2.0 electrons per Cd atom from 5s state to 3p state of P. (C) 2010 Elsevier B.V. All rights reserved.