Realistic many electron coupled channel calculations in heavy ion scattering

The time dependent Dirac equation which describes a heavy ion-atom collision system is solved via a set of coupled channel equations with energy eigenvalues and matrix elements which are given by a selfconsistent field many electron calculation. After a brief discussion of the theoretical approximations and the connection of the many particle with the one particle interpretation we discuss first results for the systems F{^8+} - Ne and F{^6+} - Ne. The resulting P(b) curves for the creation of a Ne K-hole are in good agreement with the experimental results.

Many electron coupled channel calculations for the system F{^8+} - Ne

To describe the time dependence of an atomic collision system the Dirac equation usually is rewritten in a coupled channel equation. We first discuss part of the approximation used in this approach and the connection of the many particle with the one particle interpretation. The coupled channel equations are solved for the system F{^8+} - Ne using static selfconsistent many electron Dirac-Fock-Slater wavefunctions as basis. The resulting P(b) curves for the creation of a Ne K-hole are in reasonable agreement with the experimental results.

Effect on the heavy-ion fusion and elastic scattering cross sections of common approximations assumed in coupled-channel calculations

We study the effects of several approximations commonly used in coupled-channel analyses of fusion and elastic scattering cross sections. Our calculations are performed considering couplings to inelastic states in the context of the frozen approximation, which is equivalent to the coupled-channel formalism when dealing with small excitation energies. Our findings indicate that, in some cases, the effect of the approximations on the theoretical cross sections can be larger than the precision of the experimental data.

Charge symmetry in ^(13)N and ^(13)C a coupled-channel model

A set of coupled-channel differential equations based on a rotationally distorted optical potential is used to calculate the wave functions required to evaluate the gamma ray transition rate from the first excited state to the ground state in ^(13)C and ^(13)N. The bremsstrahlung differential cross section of low energy protons is also calculated and compared with existing data. The marked similarity between the potentials determined at each resonance level in both nuclei supports the hypothesis of the charge symmetry of nuclear forces by explaining the deviation of the ratios of the experimental E1 transition strengths from unity.

Positronium atom scattering by H-2 in a coupled-channel framework

The scattering of ortho-positronium (Ps) by H-2 has been investigated using a three-Ps-state (Ps(1s,2s, 2p)H-2(X (1)Sigma(g)(+))) coupled-channel model and using the Born approximation for higher excitations and ionization of Ps and B (1)Sigma(u)(+) and b (3)Sigma(u)(+) excitations of H-2. We employ a recently proposed time-reversal-symmetric non-local electron-exchange model potential. We present a calculational scheme for solving the body-frame fixed-nuclei coupled-channel scattering equations for Ps-H-2, which simplifies the numerical solution technique considerably. Ps ionization is found to have the leading contribution to target-elastic and all target-inelastic processes. The total cross sections at low and medium energies are in good agreement with experiment.

Collision of positronium with atoms, molecules and ions using a modified coupled-channel framework

Scattering of positronium (Ps) from atoms (H, He, Ne, Ar), molecule (H(2)) and ion (He(+)) have been investigated using a coupled-channel (CC) formalism with a regularised non-local exchange potential. The advantage of using such a regularized exchange potential in the close-coupling formalism and the normalizability aspect of the solution at low energies with a minimum effective coupling are discussed. Results for the elastic and total scattering cross-sections, resonance and binding energies in Ps-H, and pick-off annihilation results in Ps-He are found to be in excellent agreement with measurements and variational predictions. (C) 2000 Elsevier B.V. B.V. All rights reserved.

Large-scale coupled-cluster calculations

Coupled-cluster theory provides one of the most successful concepts in electronic-structure theory. This work covers the parallelization of coupled-cluster energies, gradients, and second derivatives and its application to selected large-scale chemical problems, beside the more practical aspects such as the publication and support of the quantum-chemistry package ACES II MAB and the design and development of a computational environment optimized for coupled-cluster calculations. The main objective of this thesis was to extend the range of applicability of coupled-cluster models to larger molecular systems and their properties and therefore to bring large-scale coupled-cluster calculations into day-to-day routine of computational chemistry. A straightforward strategy for the parallelization of CCSD and CCSD(T) energies, gradients, and second derivatives has been outlined and implemented for closed-shell and open-shell references. Starting from the highly efficient serial implementation of the ACES II MAB computer code an adaptation for affordable workstation clusters has been obtained by parallelizing the most time-consuming steps of the algorithms. Benchmark calculations for systems with up to 1300 basis functions and the presented applications show that the resulting algorithm for energies, gradients and second derivatives at the CCSD and CCSD(T) level of theory exhibits good scaling with the number of processors and substantially extends the range of applicability. Within the framework of the ’High accuracy Extrapolated Ab initio Thermochemistry’ (HEAT) protocols effects of increased basis-set size and higher excitations in the coupled- cluster expansion were investigated. The HEAT scheme was generalized for molecules containing second-row atoms in the case of vinyl chloride. This allowed the different experimental reported values to be discriminated. In the case of the benzene molecule it was shown that even for molecules of this size chemical accuracy can be achieved. Near-quantitative agreement with experiment (about 2 ppm deviation) for the prediction of fluorine-19 nuclear magnetic shielding constants can be achieved by employing the CCSD(T) model together with large basis sets at accurate equilibrium geometries if vibrational averaging and temperature corrections via second-order vibrational perturbation theory are considered. Applying a very similar level of theory for the calculation of the carbon-13 NMR chemical shifts of benzene resulted in quantitative agreement with experimental gas-phase data. The NMR chemical shift study for the bridgehead 1-adamantyl cation at the CCSD(T) level resolved earlier discrepancies of lower-level theoretical treatment. The equilibrium structure of diacetylene has been determined based on the combination of experimental rotational constants of thirteen isotopic species and zero-point vibrational corrections calculated at various quantum-chemical levels. These empirical equilibrium structures agree to within 0.1 pm irrespective of the theoretical level employed. High-level quantum-chemical calculations on the hyperfine structure parameters of the cyanopolyynes were found to be in excellent agreement with experiment. Finally, the theoretically most accurate determination of the molecular equilibrium structure of ferrocene to date is presented.

Influence of occupation number of single particle levels on K - K charge transfer in collisions of 90 keV - Ne{^9+} on Ne

The influence of the occupation of the single particle levels on the impact parameter dependent K - K charge transfer occuring in collisions of 90 keV Ne{^9+} on Ne was studied using coupled channel calculations. The energy eigenvalues and matrixelements for the single particle levels were taken from ab initio self consistent MO-LCAO-DIRAC-FOCK-SLATER calculations with occupation numbers corresponding to the single particle amplitudes given by the coupled channel calculations.

Understanding fusion suppression and enhancement in the (18)O+(58,60,64)Ni systems

Realistic coupled-channel calculation results for the (18)[O] + (58,60,64)Ni systems in the bombarding energy range 34.5 <= E(Lab) <= 6-5 MeV are presented. The overall agreement with existing experimental data is quite good. Our calculations predict an unexpected fusion suppression for above-barrier energies, with an important contribution of the two neutron ((18)O, (16)O) transfer channel couplings. The sub-barrier fusion enhancement and the above barrier suppression, predicted by the calculations, are consistent with the nuclear structure of the Ni region. Comparisons with recently reported similar effects in reactions induced by the (6)He projectile are discussed. (C) 2009 Elsevier B.V. All rights reserved.

An imaginary potential with universal normalization for dissipative processes in heavy-ion reactions

In this work we present new coupled channel calculations with the Sao Paulo potential (SPP) as the bare interaction, and an imaginary potential with system and energy independent normalization that has been developed to take into account dissipative processes in heavy-ion reactions. This imaginary potential is based on high-energy nucleon interaction in nuclear medium. Our theoretical predictions for energies up to approximate to 100 MeV/nucleon agree very well with the experimental data for the p, n + nucleus, (16)O + (27)Al, (16)O + (60)Ni, (58)Ni + (124)Sn, and weakly bound projectile (7)Li + (120)Sn systems. (C) 2008 Elsevier B.V. All rights reserved.

Disentangling static and dynamic effects of low breakup threshold in fusion reactions

A new technique to analyze fusion data is developed. From experimental cross sections and results of coupled-channel calculations a dimensionless function is constructed. In collisions of strongly bound nuclei this quantity is very close to a universal function of a variable related to the collision energy, whereas for weakly bound projectiles the effects of breakup coupling are measured by the deviations with respect to this universal function. This technique is applied to collisions of stable and unstable weakly bound isotopes.

Positronium scattering from ions, atoms and molecules

Elastic and inelastic scattering of positronium (Ps) by H, He, He(+) and H(2) have been studied using coupled-channel calculations with a regularised nonlocal model exchange potential. Suitability and reliability of the theoretical scheme have been demonstrated by studying scattering cross-sections in various systems and also by addressing critical dynamic features like binding and resonances of Ps to open-shell-atoms. Results are found to be in good agreement with Variational predictions and experimental observations. (C) 2000 Elsevier B.V. Ltd. All rights reserved.

S-, P-, and D-wave resonances in positronium-lithium-atom scattering

We investigate ortho-positronium-lithium-atom (Ps-Li) scattering using static-exchange and three-Ps-state coupled-channel calculations. The present three-PS-state scheme, while closely agreeing with the resonance and binding energies in the Ps-H system, predicts S-, P-, and D-wave resonances at 4.25 eV, 4.9 eV, and, 5.25 eV. respectively, in the electronic spin-singlet channel of Ps-Li scattering. The present calculation also yields a Ps-Li binding in this attractive singlet channel with an approximate binding energy of 0.218 eV, which is in adherence with the recent findings of a chemically stable PsLi system using stocastic variational and quantum Monte Carlo calculations. We further report elastic, Ps(2s)-, and Ps(2p)-excitation cross sections at low to medium energies (0.068-30 eV).

Nuclear rainbow in the O-16+(27)AL system: The role of couplings at energies far above the barrier

High precision elastic and inelastic angular distributions have been measured for the O-16 + Al-27 system at a beam energy of 100 MeV. The data analysis confirms a rainbow formation as already predicted by parameter-free Coupled Channel calculations. It also helps to reveal the crucial role of inelastic couplings in the rainbow formation for heavier systems even at energies far above the Coulomb barrier. This feature, well known in atomic/molecular scattering, is experimentally studied for the first time in Nuclear Physics. (C) 2012 Elsevier B.V. All rights reserved.

Mixing of 0(+) and 0(-) observed in the hyperfine and Zeeman structure of ultracold Rb-2 molecules

We study the combination of the hyperfine and Zeeman structure in the spin-orbit coupled A(1)Sigma(+)(u) = b(3)Pi(u) complex of Rb-87(2). For this purpose, absorption spectroscopy at a magnetic field around B = 1000 G is carried out. We drive optical dipole transitions from the lowest rotational state of an ultracold Feshbach molecule to various vibrational levels with 0(+) symmetry of the A - b complex. In contrast to previous measurements with rotationally excited alkali-dimers, we do not observe equal spacings of the hyperfine levels. In addition, the spectra vary substantially for different vibrational quantum numbers, and exhibit large splittings of up to 160 MHz, unexpected for 0(+) states. The level structure is explained to be a result of the repulsion between the states 0(+) and 0(-) of b(3)Pi(u), coupled via hyperfine and Zeeman interactions. In general, 0(-) and 0(+) have a spin-orbit induced energy spacing Delta, that is different for the individual vibrational states. From each measured spectrum we are able to extract Delta, which otherwise is not easily accessible in conventional spectroscopy schemes. We obtain values of Delta in the range of +/- 100 GHz which can be described by coupled channel calculations if a spin-orbit coupling is introduced that is different for 0(-) and 0(+) of b(3)Pi(u).