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- Saumitra Saha, Feng Wang, Chantal T Falzon, Michael J Brunger
- The Journal of chemical physics
- 2005

The minimum-energy structures on the torsional potential-energy surface of 1,3-butadiene have been studied quantum mechanically using a range of models including ab initio Hartree-Fock and second-order Møller-Plesset theories, outer valence Green's function, and density-functional theory with a hybrid functional and statistical average orbital potential… (More)

Ab-initio fully differential cross-sections for electrons scattering in liquid xenon are developed from a solution of the Dirac-Fock scattering equations, using a recently developed framework [1] which considers multipole polarizabilities, a non-local treatment of exchange, and screening and coherent scattering effects. A multi-term solution of Boltzmann's… (More)

- R. E. Robson, M. J. Brunger, S. J. Buckman, G. Garcia, Z. Lj. Petrović, R. D. White
- Scientific reports
- 2015

The kinetic theory of non-relativistic positrons in an idealized positron emission tomography PET environment is developed by solving the Boltzmann equation, allowing for coherent and incoherent elastic, inelastic, ionizing and annihilating collisions through positronium formation. An analytic expression is obtained for the positronium formation rate, as a… (More)

- Luca Chiari, Emma Anderson, +9 authors Stephen J Buckman
- The Journal of chemical physics
- 2013

We present total, elastic, and inelastic cross sections for positron and electron scattering from tetrahydrofuran (THF) in the energy range between 1 and 5000 eV. Total cross sections (TCS), positronium formation cross sections, the summed inelastic integral cross sections (ICS) for electronic excitations and direct ionization, as well as elastic… (More)

- Luca Chiari, Prasanga Palihawadana, +7 authors James P Sullivan
- The Journal of chemical physics
- 2013

Cross section results from a joint experimental and theoretical investigation into positron scattering from 3-hydroxy-tetrahydrofuran (3H-THF) are presented. Total and positronium (Ps) formation cross sections have been measured from 1 to 190 eV using the positron beamline at the Australian National University, which has an energy resolution between 60 and… (More)

- H Murai, Y Ishijima, +9 authors H Tanaka
- The Journal of chemical physics
- 2013

We report absolute differential cross sections (DCSs) for elastic electron scattering from OCS (carbonyl sulphide) and CS(2) (carbon disulphide) in the impact energy range of 1.2-200 eV and for scattering angles from 10° to 150°. Above 10 eV, the angular distributions are found to agree quite well with our present calculations using two… (More)

Differential, integral, and momentum transfer cross sections have been determined for the elastic scattering of electrons from the molecules CF3Cl, CF2Cl2, and CFCl3.With the help of a crossed electron beam-molecular beam apparatus using the relative flow technique, the ratios of the elastic differential cross sections (DCSs) of CF3Cl, CF2Cl2, and CFCl3 to… (More)

- P Palihawadana, J P Sullivan, +5 authors M J Brunger
- The Journal of chemical physics
- 2013

We present results of measurements and calculations of elastic electron scattering from 1,4-dioxane in the energy range of 0-1000 eV. Absolute differential and integral elastic cross sections have been measured using a crossed electron-molecule beam spectrometer and the relative flow technique, at four energies in the 10-30 eV range and for scattered… (More)

- T P T Do, M Leung, +4 authors M J Brunger
- The Journal of chemical physics
- 2011

We report on differential and integral cross section measurements for the electron impact excitation of the three lowest lying Rydberg bands of electronic states in tetrahydrofuran. The energy range of the present experiments was 15-50 eV with the angular range of the differential cross section measurements being 15°-90°. The important effects of the… (More)

- F. Wang, H. Mackenzie-Ross, David A. Winkler, Ian E. McCarthy, Laurence Campbell, Michael J. Brunger
- Journal of Computational Chemistry
- 2001

A study of the electronic structure of the complete valence shell of allene (1,2-propadiene) is reported. New high-resolution binding-energy spectra were measured in the energy regime 6–34.5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each molecular orbital. These data supersede the… (More)

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