Quantum-mechanical calculations of vibrationally resolved cross sections for non-dissociative charge transfer of O3+ with H-2

Charge transfer due to collisions of ground state O3+ (2s(2)2p P-2) ions with molecular hydrogen is investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method, and electronic and vibrational state-selective cross sections along with the corresponding differential cross sections are calculated for projectile energies of 100, 500, 1000 and 5000 eV/u at the orientation angles of 25 degrees,45 degrees and 89 degrees. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations were obtained with the spin-coupled valence-bond approach. The infinite order sudden approximation (IOSA) and the vibrational sudden approximation (VSA) are utilized to deal with the rotation of H-2 and the coupling between the electron and the vibration of H-2. It is found that the distribution of vibrationally resolved cross sections with the vibrational quantum number upsilon' of H-2(+) (upsilon') varies with the increment of the projectile energy; and the electronic and vibrational stateselective differential cross sections show similar behaviors: there is a highest platform within a very small scattering angle, beyond which the differential cross sections decrease as the scattering angle increases and lots of oscillating structures appear, where the scattering angle of the first structure decreases as E-P(-1/2) with the increment of the projectile energy E-P; and the structure and amplitude of the differential cross sections are sensitive to the orientation of molecule H-2, which provides a possibility to identify the orientations of molecule H-2 by the vibrational state-selective differential scattering processes.

Isospin- and momentum-dependent interaction in isospin-dependent quantum molecular dynamics

An isospin-dependent quantum molecular dynamical model (IQMD) is developed, with the isospin degree of freedom in the momentum-dependent interaction(MDI) included in IQMD, to obtain an isospin- and momentum-dependent interaction (IMDI) in IQMD. We investigate the effect of IMDI on the isospin fractionation ratio and its dynamical mechanism in the intermediate energy heavy ion collisions. It is found that the IMDI induces the significant reductions in the isospin fractionation ratio for all of beam energies, impact parameters, neutron-proton ratios and mass number of colliding systems. However, the strong dependence of isospin fractionation ratio on the symmetrical potential is preserved, with the isospin degree of freedom included in the MDI, i.e. the isospin fractionation ratio is still a good probe for extracting the information about the equation of state of isospin asymmetrical nuclear matter.

State-selective electron capture for keV He2+ ions on helium collisions studied by recoil momentum spectroscopy

State-selective single electron capture cross sections are measured by recoil ion momentum spectroscopy technique for He2+ on He at 30 keV incident energy. The cross sections for capture into ground and excited states are obtained and compared to classical model calculations as well as to the quantum mechanical calculations. The experimental results are in good agreement with quantum mechanical results.

STUDIES FOR THE EQUATION OF STATE IN THE ISOSPIN ASYMMETRICAL NUCLEAR INTERACTIONS

In order to determine the equation of state in the isospin asymmetrical nuclear interactions, we have found the observables for extracting the information of them within the isospin-dependent quantum molecular dynamics in recent years. The several sensitive probes for extracting the information of the in-medium nucleon-nucleon cross section and the symmetry potential have found; meanwhile, their mechanisms are investigated in more details. The main point in this paper gives the summary for above probes and their outlook in the future.

Close-coupling time-dependent quantum dynamics study of the H+HCl reaction

The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was employed to calculate state-to-state reaction probabilities for the exchanged and abstraction channels. The most recent PES for the system has been used in the calculations. Reaction probabilities have also been calculated for several values of the total angular momentum J > 0. Those have then been used to estimate cross sections and rate constants for both channels. The calculated cross sections can be compared with the results of previous quasiclassical trajectory calculations and reaction dynamics experimental on the abstraction channel. In addition, the calculated rate constants are in the reasonably good agreement with experimental measurement.

Accurate quantum mechanical calculation for the N+OH reaction

Accurate three-dimensional time-dependent quantum wave packet calculations for the N+OH reaction on the (3)A' potential energy surface [Guadagnini, Schatz, and Walch, J. Chem. Phys. 102, 774 (1995)] have been carried out. The calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. The rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (C) 2003 American Institute of Physics.

High PL quantum efficiency of poly(phenylene vinylene) systems through exciton confinement

Photoluminescence (PL) quantum efficiency is a key issue in designing successful light-emitting polymer systems. Exciton relaxation is strongly affected by exciton quenching at nonradiative trapping centers and the formation of excimers. These factors reduce the PL quantum yield of light-emitting polymers. In this work, we have systematically investigated the effects of exciton confinement on the PL quantum yield of an oligomer, polymer, and alternating block copolymer (ABC) PPV system. Time-resolved and temperature-dependent luminescence studies have been performed. The ABC design effectively confine photoexcitations within the chromophores, preventing exciton migration and excimer formation. An unusually high (PL) quantum yield (above 90%) in the solid state is reported for the alternating block copolymer PPV, as compared to that of similar to 30% of the polymer and oligomer model compounds. (C) 2000 Elsevier Science S.A. All rights reserved.

A STUDY ON CH5O+ IONS IN GAS PHASE CID EYPERIMENT AND QUANTUM CHEMISTRY CALCULATION

The structures of CH5O+ from two different reactions which are protonation of CH3OH from the above two pathways possess the same structures, CH3OH2+. The value of kinetic energy release for the metastable decomposition CH2OH3+-> CH2OH+ + H-2 determined from the experiment is in good agreement with that from theoretical calculations. The transition state of above reaction were disscussed.