Department of Physics and Astronomy: Publications and Other Research
Gordon Gallup Publications
Document Type
Article
Date of this Version
January 1970
Abstract
Formulas are given to allow the calculation of the various spin components of the first-order density and transition density matrices from one spatial component of a pure spin-state wavefunction and certain reduced operators. Similar expressions are given for the second-order density for singlet and doublet systems. These results are useful for the calculation of matrix elements of operators containing the spin. ©1970 American Institute of Physics
Comments
Published by American Institute of Physics. J. Chemical Physics 52, 893 (1970). ©1970 American Institute of Physics. Permission to use. http://jcp.aip.org/.