Descripción: Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work. © 2013 AIP Publishing LLC.

Descripción: Interplanetary coronal mass ejections (ICMEs) often possess a negative proton thermal anisotropy, Ap = T⊥,p/T ∥.p - 1 < 0 (T∥, T⊥: parallel and perpendicular temperatures, respectively) so that right-hand polarized electromagnetic ion cyclotron waves (EICWs) may be amplified by a kinetic instability [Famigia et ai, 1998a]. However, in view of the low proton beta of ICMEs, several physical parameters, besides Ap, need to be in the right range to excite this instability with significant growth rates. In this paper we present a parametric study of EICWs aimed at identifying those parameters which are most influential in fostering the emission of these waves in ICME scenarios. We analyze here the influence of: (1) thermal and suprathermal protons, (2) thermal alpha particles (αs), and (3) thermal electrons. We solve the dispersion relation of EICWs including protons, αs and electrons, all modeled with bi-Maxwellian distribution functions, and a minority population of suprathermal protons using a kappa function for the velocity component along the field. For physical regimes of ICMEs we find that the instability depends critically on the values of the following parameters: proton beta, proton thermal anisotropy, relative abundance of the suprathermal protons, α-to-proton relative abundance, α-to-proton temperature ratio, α particle thermal anisotropy, electron-to-proton temperature ratio, and thermal anisotropy of electrons. The effect of these parameters on the instability is either direct (when they increase the number of resonant particles) or indirect (when they decrease the phase speed of the wave so that more particles can resonate). Data surveys òn EICWs should take into account the whole set of parameters indicated here, since the expected level of wave excitation results from their combined action. The study may be useful in understanding the considerable level of magnetic fluctuations observed in interplanetary CMEs by the Wind spacecraft. Copyright 2003 by the American Geophysical Union.

Descripción: This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones. © 2013 AIP Publishing LLC.