Neel probability and spin correlations in some nonmagnetic and nondegenerate states of hexanuclear antiferromagnetic ring Fe6: Application of algebraic combinatorics to finite Heisenberg spin systems

The spin correlations \omega^z_r, r=1,2,3, and the probability p_N$ of finding a system in the Neel state for the antiferromagnetic ring Fe(III)6 (the so-called `small ferric wheel') are calculated. States with magnetization M=0, total spin 0<=S<=15 and labeled by two (out of four) one-dimensional irreducible representations (irreps) of the point symmetry group D_6 are taken into account. This choice follows from importance of these irreps in analyzing low-lying states in each S-multiplet. Taking into account the Clebsch--Gordan coefficients for coupling total spins of sublattices (SA=SB=15/2) the global Neel probability p*_N can be determined. Dependencies of these quantities on state energy (per bond and in the units of exchange integral J) and the total spin S are analyzed. Providing we have determined p_N(S) etc. for other antiferromagnetic rings (Fe10, for instance) we could try to approximate results for the largest synthesized ferric wheel Fe18. Since thermodynamic properties of Fe6 have been investigated recently, in the present considerations they are not discussed, but only used to verify obtained values of eigenenergies. Numerical results re calculated with high precision using two main tools: (i) thorough analysis of symmetry properties including methods of algebraic combinatorics and (ii) multiple precision arithmetic library GMP. The system considered yields more than 45 thousands basic states (the so-called Ising configurations), but application of the method proposed reduces this problem to 20-dimensional eigenproblem for the ground state (S=0). The largest eigenproblem has to be solved for S=4; its dimension is 60. These two facts (high precision and small resultant eigenproblems) confirm efficiency and usefulness of such an approach, so it is briefly discussed here.Comment: 13 pages, 7 figs, 5 tabs, revtex

Protein simulations: The absorption spectrum of barnase point mutants

The near-UV absorption spectra of barnase double-point mutants are calculated using a combination of molecular dynamics and ab initio techniques. The atoms of the fluorescent probes are placed in a cloud of point charges, generated by molecular dynamics simulations. Ab initio calculations (CASPT2) are performed on these systems. Three molecular dynamics packages are compared—Amber5.0, CHARMM-c27b1, and GROMOS96—using indole as the fluorescent probe. It was found that calculated absorption spectra reproduce experimental values very well, provided detailed charge cloud descriptions are included. These calculations further sustain the hypothesis that different tryptophan rotamers can be present in proteins. Molecular dynamics calculations of the double-point mutants also point to the structural effect of counter ions