Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin
The Journal of Physical Chemistry A2010Vol. 114(6), pp. 2344–2349
Citations Over TimeTop 12% of 2010 papers
Abstract
This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitals in selected molecules and radicals in triplet and doublet states.
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