Department of Physics and Astronomy: Publications and Other Research
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/.