Use of energy constraint for refinement of electron momentum distributions

Gadre, Sridhar R. ; Gejji, Shridhar P. (1984) Use of energy constraint for refinement of electron momentum distributions The Journal of Chemical Physics, 80 (3). pp. 1175-1178. ISSN 0021-9606

Full text not available from this repository.

Official URL:

Related URL:


A procedure based on the calculus of variations to refine a given electron momentum density with the constraints of the given number of electrons and a prescribed <p2> expectation value has been developed. This procedure has been tested with near-Hartree-Fock (NHF) electron momentum density data employed as initial distributions for the atoms beryllium through neon. The constraints of the corresponding CI-theoretical and experimental energy values have been imposed. In all cases, the values of the refined electron momentum density at p=0 and the peak value of the Compton profile J(0) are lower than the corresponding NHF ones. This lowering of J(0) value is generally in conformity with the corresponding results from CI and MC-SCF calculations. The present procedure is seen to simulate well the electron momentum densities and <p-1> as well as <p> expectation values obtained from correlated wave functions without ever doing extra quantum mechanical calculations.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Electronic Structure; Wave Functions; Configuration Interaction; Self-consistent Field; Beryllium; Boron; Carbon; Nitrogen; Oxygen; Fluorine; Neon
ID Code:86913
Deposited On:14 Mar 2012 07:49
Last Modified:14 Mar 2012 07:49

Repository Staff Only: item control page