Necessary and sufficient conditions of separability for fermion wave functions: Theoretical basis of a group-density-analysis method
- 1 February 1975
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 11 (2) , 395-402
- https://doi.org/10.1103/physreva.11.395
Abstract
A theorem is proved which gives the necessary and sufficient conditions on the -particle reduced-density operator restricted to a functional subspace that ensures the separability of the wave function of a fermion system. This theorem is the theoretical basis of a general method of analyzing atomic and molecular wave functions, a method which is able to reveal the existence of somehow chemically discernible subsystems of electrons.
Keywords
This publication has 22 references indexed in Scilit:
- Loge Localization Analysis of Electronic Wavefunctions of First Row AtomsThe Journal of Chemical Physics, 1972
- Ab Initio Calculations on Large MoleculesPublished by Elsevier ,1972
- Ab initio calculations on large molecules using molecular fragments. Benzene and naphthalene isomer characterizations and aromaticity considerationsJournal of the American Chemical Society, 1971
- Localized bond orbitals and the correlation problemTheoretical Chemistry Accounts, 1969
- Localized bond orbitals and the correlation problemTheoretical Chemistry Accounts, 1969
- Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to MethaneThe Journal of Chemical Physics, 1965
- A quantum-mechanical study of the water moleculeProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1960
- The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matricesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1959
- Theory of Separated Electron PairsThe Journal of Chemical Physics, 1958
- The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1953