Electron-density topology in molecular systems: paired and unpaired densities

This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported.     

Determination of atomic valence indices from population analyses at correlated level

This work carries out a study of atomic valences within molecular systems based on Mulliken and topological population analyses at correlated level. The use of the unpaired electron densities leads to suitable relationships between valences, free valence indices, and bond indices, which turn out to be quite useful for computational purposes. The results arising from both methods at correlated and uncorrelated levels are compared in a large series of chemical compounds. Several interesting conclusions are drawn out and analyzed in detail.     

Existence and physical uniqueness of the restricted evolution problem of the Einstein relativistic mechanics

The existence and physical uniqueness is proved for the restricted evolution problem in general relativity. Precisely, the Einstein equations for the gravitational field are analyzed in harmonic and generic adapted coordinates in order to prove the existence and uniqueness of solution in both systems of coordinates.     

Topological susceptibility in lattice QCD and perturbation theory

We consider the definition of topological susceptibility suggested by the anomaloys U_A(1) Ward identify in lattice QCD with Wilson fermions and show that, in the limit of zero renormalized quark mass, its perturbative expansion is zero to all orders. This definition is thus suitable for Monte Carlo simulations.     

Chiral symmetry on the lattice with Wilson fermions

The chiral properties of the continuum limit of lattice QCD with Wilson fermions are studied. We show that a partially conserved axial current can be defined, satisfying the usual current algebra requirements.A proper definition of the chiral symmetry order parameter, $\text{〈0|}\text{ψ}\text{ψ|0〉}$, is given, and the chiral properties of composite operators are investigated. The implications of our analysis to the lattice determination of non-leptonic weak amplitudes are also discussed.     

Phase behavior and chain dynamics of elastin-like peptides versus amino acid sequences

Journal of Thermal Analysis and Calorimetry - Elastin fibrillogenesis is conditioned by multiple self-assembly processes. Previous studies have evidenced the crucial influence of amino acid...     

Covalent bond orders revisited: the open-shell case

This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals.     

Energy decompositions according to physical space partitioning schemes: treatments of the density cumulant

This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba et al., J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail.     

Relevant space within the spin-adapted reduced Hamiltonian theory. II. Study of the π cloud in benzene and naphthalene

The properties of the spin-adapted reduced Hamiltonian (SRH) matrices and of their eigenvectors permit in many cases a projection of the two-electron matrices, which amounts to an effective truncation of the basis at the stage of the calculations which are time and as memory consuming. Besides this effective truncation of the basis, another simplification can be introduced by segregating an n-electron cloud from the N electrons of the system. Thus, the energy and the electron distribution of a smaller electronic cloud, for instance, the π or the σ cloud in aromatic systems, can be calculated; their separability being subsequently analyzed. Different relevant spaces have been examined in the study of the π-electron cloud in benzene and naphthalene. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 107–119, 1997