Determination of the Electron Density Matrix from X-Ray Diffraction Data
Authors:
- 13 November 1972
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 29 (20) , 1363-1366
Abstract
We present a method for the conversion of x-ray diffraction data into an electron density which reflects the antisymmetry of the -electron wave function.
Keywords
This publication has 8 references indexed in Scilit:
- The cusp condition: Constraint on the electron density matrixInternational Journal of Quantum Chemistry, 1972
- Electron population analysis of accurate diffraction data. I. Formalisms and restrictionsActa Crystallographica Section A, 1971
- Electron population analysis of accurate diffraction data. II. Application of one-center formalisms to some organic and inorganic moleculesJournal of the American Chemical Society, 1971
- Analysis of diborane X-ray diffraction data utilizing structure factors calculated from molecular wave functionsActa Crystallographica Section A, 1970
- Electron Population Parameters from Least-Squares Refinement of X-ray Diffraction DataScience, 1970
- Direct Determination of Pure-State Density Matrices. I. Some Simple Introductory CalculationsPhysical Review B, 1969
- Comparative X-Ray and Neutron Diffraction Study of Bonding Effects in s -TriazineScience, 1967
- Coherent X-Ray Scattering for the Hydrogen Atom in the Hydrogen MoleculeThe Journal of Chemical Physics, 1965