Quantum Kinetic Evolution of Marginal Observables

We develop a rigorous formalism for the description of the evolution of observables of quantum systems of particles in the mean-field scaling limit. The corresponding asymptotics of a solution of the initial-value problem of the dual quantum BBGKY hierarchy is constructed. Moreover, links of the evolution of marginal observables and the evolution of quantum states described in terms of a one-particle marginal density operator are established. Such approach gives the alternative description of the kinetic evolution of quantum many-particle systems to generally accepted approach on basis of kinetic equations.Comment: 18 page

Towards Rigorous Derivation of Quantum Kinetic Equations

We develop a rigorous formalism for the description of the evolution of states of quantum many-particle systems in terms of a one-particle density operator. For initial states which are specified in terms of a one-particle density operator the equivalence of the description of the evolution of quantum many-particle states by the Cauchy problem of the quantum BBGKY hierarchy and by the Cauchy problem of the generalized quantum kinetic equation together with a sequence of explicitly defined functionals of a solution of stated kinetic equation is established in the space of trace class operators. The links of the specific quantum kinetic equations with the generalized quantum kinetic equation are discussed.Comment: 25 page

Characterization of acetonitrile ice irradiated by X-rays employing the PROCODA code: II. Desorption processes

In this work, we focus on the study of radiation induced desorption processes that occurred in acetonitrile ice irradiated by broadband X-rays (6 eV to 2 keV) monitored by FTIR spectroscopy at different radiation fluences. In a previous work, we used the PROCODA code to derive the chemical evolution of the ice. Here, we have obtained that the acetonitrile desorbed column density is at least two orders of magnitude larger than the desorbed column densities of daughter or granddaughter molecular species at chemical equilibrium stage. This indicates that total desorption column density is mainly governed by the father molecule, as also previously hypothesized in experimental studies. This occurs basically because the acetonitrile column density is larger than the other ones. In particular, at chemical equilibrium acetonitrile desorption column density represents almost 98\% of the total, while it is close to 1\% for H, CN and CH$_2$, the species with larger molecular desorption percentages at chemical equilibrium. Another derived quantity is what we called intrinsic desorption rate, which is a number per second for individual species. Some of the larger intrinsic desorption rates were: CH$_3$CN ($6.2\times 10^{-6}$), CN ($6.2\times 10^{-6}$), H ($5.7\times 10^{-6}$), CH$_2$ ($5.7\times 10^{-6}$) and C$_2$N$_2$ ($4.4\times 10^{-6}$). These results help to put constrain in astrochemical models and can be also useful to clarify some astronomical radio observations.Comment: To appear in MNRA

The von Neumann Hierarchy for Correlation Operators of Quantum Many-Particle Systems

The Cauchy problem for the von Neumann hierarchy of nonlinear equations is investigated. One describes the evolution of all possible states of quantum many-particle systems by the correlation operators. A solution of such nonlinear equations is constructed in the form of an expansion over particle clusters whose evolution is described by the corresponding order cumulant (semi-invariant) of evolution operators for the von Neumann equations. For the initial data from the space of sequences of trace class operators the existence of a strong and a weak solution of the Cauchy problem is proved. We discuss the relationships of this solution both with the $s$-particle statistical operators, which are solutions of the BBGKY hierarchy, and with the $s$-particle correlation operators of quantum systems.Comment: 26 page

Hydrodynamic Equations for Microscopic Phase Densities

The evolution equations for the generalized microscopic phase densities are introduced. The evolution equations of average values of microscopic phase densities are derived and a solution of the initial-value problem of the obtained hydrodynamic type hierarchy is constructed.Comment: 4 page

On chemical bonding of Helium with hcp-Beryllium

Chemical inertness is the key property of helium determining its solubility, distribution and accumulation kinetics in metals. Against all expectations, our ab initio calculations show a substantial chemical bonding between He and Be atoms in the hcp-Be matrix when He occupies a non-symmetric position in a basal plane.Comment: Revised version of manuscript, 4 pages, 4 figure

New approach to N,N-dialkoxy-N'-arylureas and N,N-dialkoxycarbamates

Methanolysis of N-chloro-N-alkoxy-N'-arylureas in the presence of silver trifluoroacetate gives the corresponding N,N-dialkoxy-N'‑arylureas, whereas N-chloro-N-alkoxycarbamates react with alcohols in the presence of silver trifluoroacetate to afford N,N-dialkoxycarbamates