This work describes a Mulliken-type partitioning of the expectation value of the spin-squared operator corresponding to an N-electron system. Our algorithms, which are based on a spin-free formulation, predict appropriate ...

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 ...

The numerical values given for the reduced coupling constants, KX–H (in 1018 J 1 T2 ), and for the changes in the reduced coupling constants, DKX–H (in 1018 J 1 T2 ), in Tables 2 to 7 and Figures 1 to 4 have to be multiplied ...

An application of the topological electron localization function (ELF) analysis of free radical systems is presented. A separation of the ELF function into its α-spin and β-spin contributions has been performed. Methyl and ...

This work studies the ability of the two-center local spin quantities, provided by the partitioning of the expectation value of the spin-squared operator math formula corresponding to N-electron systems, for determining ...

We solve the low-energy part of the spectrum of a model that describes a circularly polarized cavity mode strongly coupled to two exciton modes, each of which is coupled to a localized spin of arbitrary magnitude. In the ...

This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane ...

This Letter describes a partitioning of the expectation value 〈 over(S, ^) 2 〉 of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and ...

We recently showed, by analyzing contributions from localized molecular orbitals, that the anomalous deuterium isotope effect in the one-bond indirect nuclear spin–spin coupling constant of methane, also called the unexpected ...