A “classical” trajectory driven nuclear dynamics by a parallelized quantum‐classical approach to a realistic model Hamiltonian of benzene radical cation

We explore the workability of a parallelized algorithm of time‐dependent discrete variable representation (TDDVR) methodology formulated by involving “classical” trajectories on each DOF of a multi‐mode multi‐state Hamiltonian to reproduce the population dynamics, photoabsorption spectra and nuclear dynamics of the benzene radical cation. To perform such dynamics, we have used a realistic model Hamiltonian consists of five lowest electronic states (X²E_1g, B²E_2g, C²A_2u, D²E_1u, and E²B_2u) which are interconnected through several conical intersections with nine vibrational modes. The calculated nuclear dynamics and photoabsorption spectra with the advent of our parallelized TDDVR approach show excellent agreement with the results obtained by multiconfiguration time‐dependent Hartree method and experimental findings, respectively. The major focus of this article is to demonstrate how the “classical” trajectories for the different modes and the “classical” energy functional for those modes on each surface can enlight the time‐dependent feature of nuclear density and its' nodal structure. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

On additively regular seminearrings

The most natural seminearrings, i.e., the seminearrings of all self-maps of additive semigroups are necessarily multiplicatively regular but they need not be additively regular. The purpose of this paper is to investigate additively regular seminearrings. We mainly focus on the study of congruences in various types of additively regular seminearrings such as additively inverse, additively Clifford and Bandelt seminearrings. We deduce that for a restricted type of additively inverse seminearrings there exists an inclusion preserving bijective correspondence between the set of all normal congruences and that of all full k-ideals. Finally, we characterize those seminearrings which are the subdirect product of a distributive lattice and a zero symmetric near-ring.     

Structural, spectroscopic, magnetic and electrical characterization of Ca-doped polycrystalline bismuth ferrite, Bi(1-x)Ca(x)FeO(3-x/2) (x ≤ 0.1)

The crystal structure and physical properties of multiferroic polycrystalline Ca(2+)-doped BiFeO(3) samples have been investigated. The present experimental investigation suggests that Bi(1-x)Ca(x)FeO(3-x/2) (x ≤ 0.1) can be considered as a solid solution between BiFeO(3) and CaFeO(2.5). The oxidation state of Fe in these materials is + 3 and charge balance occurs through the creation of oxygen vacancies. For each composition, two structural phase transitions are revealed as anomalies in the variable-temperature in situ x-ray diffraction data which is consistent with the well-established high-temperature structural transformation in pure BiFeO(3). All compositions studied show antiferromagnetic behaviour along with a ferromagnetic component that increases with Ca(2+) doping. The resistivities of the Bi(1-x)Ca(x)FeO(3-x/2) samples at room temperature are of the order of 10(9) Ω cm and decrease with increasing Ca(2+) content. Arrhenius plots of the resistivity show two distinct linear regions with activation energies in the range of 0.4-0.7 and 0.03-0.16 eV. A correlation has been established between the critical temperatures associated with the structural phase transitions and the multiferroic properties. A composition of x = 0.085 is predicted to show maximum magneto-electric coupling.     

Role of operator semirings in characterizing Γ-semirings in terms of fuzzy subsets

The operator semirings of a ??-semiring have been brought into use to study ??-semiring in terms of fuzzy subsets. This is accomplished by obtaining various relationships between the set of all fuzzy ideals of a ??-semiring and the set of all fuzzy ideals of its left operator semiring such as lattice isomorphism between the sets of fuzzy ideals of a ??-semiring and its operator semirings.     

Facile soft solution synthesis of delafossite structured Cu(Cr1-xFex)O2 (x = 0, 0.5, and 1) materials and their supercapacitor application

Journal of Solid State Electrochemistry - The investigation of metal oxides with delafossite-type crystal structure for electrochemical energy storage applications is an emerging area....