A database containing 17 multiplicity-changing valence and Rydberg excitation energies of p-block elements is used to test the performance of density functional theory (DFT) with approximate density functionals for calculating relative energies of spin states. We consider only systems where both the low-spin and high-spin state are well described by a single Slater determinant, thereby avoiding...

Donor-acceptor (DA) conjugated polymers (CPs) with narrow bandgaps and open-shell (diradical) character represent an emerging class of materials whose rich behavior emanates from their collective electronic properties diminished electron pairing. However, the structural heterogeneities that define these complicate bandgap control at low energies connections linking topology, exchange interactio...

We present for the first time an efficient algorithm to find a basis of kinematically independent structures built (massless and massive) spinor helicity variables in four dimensions. This method provides classification contact terms scattering amplitudes with generic masses, spins multiplicity, any effective field theory (EFT). These are one-to-one correspondence complete set irrelevant operat...

We have analyzed metal–ligand bonding in metallocenes using density functional theory (DFT) at the OPBE/TZP level. This level of theory was recently shown to be the only DFT method able to correctly predict the spin ground state of iron complexes, and similar accuracy for spin ground states is found here. We considered metallocenes along the first-row transition metals (Sc–Zn) extended with alk...

Mn(acac)2 (I) and Co(acac)2 (II) L2,3-edge absorption spectra have been modeled using the DFT/ROCIS method. In addition to the agreement between experiment and theory, the combined use of the B3LYP exchange-correlation functional and the def2-TZVP(-f) basis set provided useful information about the coordinative geometry around the M(ii) ions as well as about the nature and the strength of the M...

explanation of the multiplicity of the world and the way it was created from the beginning of existence is one the concerns of philosophers, including mullā ṣadrā. the discourse of the emanation of multiplicity from unity would be totally different with respect to the apparent words of ṣadrā, who believes in the gradational unity of existence and according to his specific viewpoint, believing i...

The discovery of the giant magnetocaloric effect with isothermal field-induced entropy change beyond the spin-multiplicity limit gave rise to some indistinctness in the literature regarding the applicability of fundamental thermodynamics in data analysis. Those misleading interpretations concerning, for instance, the rigorousness of phenomenological thermodynamics are clarified here. Specifical...

Submitted for the MAR13 Meeting of The American Physical Society Geometry and magnetic structure variation in manganese-oxide clusters determined by a self-consistent, LCAO method1 KRISTEN WILLIAMS, US Army Research Lab, Aberdeen Proving Ground, MD 21005, JOSEPH HOOPER, Dept. of Physics, Naval Postgraduate School, Monterey, CA 93943 — Ab initio simulations are used to study the variation in geo...

Geometries and energy separations of various low-lying electronic states an iron trimer (Fe3) are investigated by coupled-cluster singles doubles (CCSD) plus perturbative triples [CCSD(T)] calculations. The ground state is found to be a 13A? with Cs symmetry, whereas nearly isoenergetic state, 13A1 (C2v), degenerate the state. five spin multiplicity 13 below 0.20 eV at CCSD(T) level. On other h...

the synthesis, spectroscopy and magnetic characterization of five new dinuclear copper(ii) complexes are described. all five compounds have the general formula [cu2(l)4(o-r)2](cl)2 or [cu2(l)2(cl)2](cl)2, in which r = ch3 or h, l=2, 3 or 4-pyridinemethanol as l2, l3 or l4, respectively. the title compounds consist of dinuclear units with bridging methoxo groups in [cu2(l4)4(o-ch3)2](cl)2, hydro...