1,036 research outputs found
Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions
Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H_2, CH) and triatomic (H_3, CH_2) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or linear dependence of its explicitly antisymmetrized form, the convergence of the apparently disparate atomic-product and explicitly antisymmetrized atomic-product forms to a common invariant subspace, and the nature of a chemical bonding descriptor provided by the atomic-product compositions of molecular eigenstates. Concluding remarks indicate additional studies in progress and the prognosis for performing atomic spectral-product calculations more generally and efficiently
Dissipative quantum dynamics in low-energy collisions of complex nuclei
Model calculations that include the effects of irreversible, environmental
couplings on top of a coupled-channels dynamical description of the collision
of two complex nuclei are presented. The Liouville-von Neumann equation for the
time-evolution of the density matrix of a dissipative system is solved
numerically providing a consistent transition from coherent to decoherent (and
dissipative) dynamics during the collision. Quantum decoherence and dissipation
are clearly manifested in the model calculations. Energy dissipation, due to
the irreversible decay of giant-dipole vibrational states of the colliding
nuclei, is shown to result in a hindrance of quantum tunneling and fusion.Comment: Accepted in Physical Review
Some notes of experiments in transmission of heat from non-luminous flames through thin water-cooled plates
Quasi-fission reactions as a probe of nuclear viscosity
Fission fragment mass and angular distributions were measured from the
^{64}Ni+^{197}Au reaction at 418 MeV and 383 MeV incident energy. A detailed
data analysis was performed, using the one-body dissipation theory implemented
in the code HICOL. The effect of the window and the wall friction on the
experimental observables was investigated. Friction stronger than one-body was
also considered. The mass and angular distributions were consistent with
one-body dissipation. An evaporation code DIFHEAT coupled to HICOL was
developed in order to predict reaction time scales required to describe
available data on pre-scission neutron multiplicities. The multiplicity data
were again consistent with one-body dissipation. The cross-sections for touch,
capture and quasi-fission were also obtained.Comment: 25 pages REVTeX, 3 tables, 13 figures, submitted to Phys. Rev
Angular anisotropy of the fusion-fission and quasifission fragments
The anisotropy in the angular distribution of the fusion-fission and
quasifission fragments for the O+U, F+Pb and
S+Pb reactions is studied by analyzing the angular momentum
distributions of the dinuclear system and compound nucleus which are formed
after capture and complete fusion, respectively. The orientation angles of
axial symmetry axes of colliding nuclei to the beam direction are taken into
account for the calculation of the variance of the projection of the total spin
onto the fission axis. It is shown that the deviation of the experimental
angular anisotropy from the statistical model picture is connected with the
contribution of the quasifission fragments which is dominant in the
S+Pb reaction. Enhancement of anisotropy at low energies in the
O+U reaction is connected with quasifission of the dinuclear
system having low temperature and effective moment of inertia.Comment: 17 pages 8 figures. Submitted to Euro. Phys. Jour.
THE ECONOMIC BENEFITS OF KNOWLEDGE VALIDATION OF ERP TO LOW TECH SMES
Abstract: Knowledge Validation is a challenge in Small to Medium Sized Enterprises (SMEs), as most of the available information is held in people's minds as tacit knowledge, or saved on each employees PC without sharing or common validation. This case study is based on a company in Leicester who installed an enterprise resource planning (ERP) system after two previous failed trials with different type of software. The underlying reasons for the problems were due to the distributed and tacitly held knowledge where the assumptions in one part of the company were inconsistent with other parts. The research goes through three years of ERP implementation and analyses the main problem of validating knowledge in more detail and identifies the consequences of failing to do this. It also describes the potential economic benefits for installing enterprise resource planning system in SMEs and investigates the claim of ERP vendors that their ERP solutions increase the performance of their customers, increase profitability and efficiency of work processes. It discusses the effects of ER
Isotopic dependence of fusion cross sections in reactions with heavy nuclei
The dependence of fusion cross section on the isotopic composition of
colliding nuclei is analysed within the dinuclear system concept for compound
nucleus formation. Probabilities of fusion and surviving probabilities,
ingredients of the evaporation residue cross sections, depend decisively on the
neutron numbers of the dinuclear system. Evaporation residue cross sections for
the production of actinides and superheavy nuclei, listed in table form, are
discussed and compared with existing experimental data. Neutron-rich
radioactive projectiles are shown to lead to similar fusion cross sections as
stable projectiles.Comment: 13 pages, 10 figure
- …