A5038287021- Atomic and Molecular Physics
- Muon and positron interactions and applications
- X-ray Spectroscopy and Fluorescence Analysis
- Mass Spectrometry Techniques and Applications
- Advanced Chemical Physics Studies
- Integrated Circuits and Semiconductor Failure Analysis
- Ion-surface interactions and analysis
- Electron and X-Ray Spectroscopy Techniques
- Radiation Therapy and Dosimetry
- Molecular Junctions and Nanostructures
- Analytical Chemistry and Chromatography
- Quantum Mechanics and Applications
- Organometallic Complex Synthesis and Catalysis
- Particle accelerators and beam dynamics
- Inorganic Fluorides and Related Compounds
- Photochemistry and Electron Transfer Studies
- Quantum Information and Cryptography
- Nuclear Physics and Applications
- Molecular spectroscopy and chirality
- Particle Detector Development and Performance
- Food Waste Reduction and Sustainability
- Inorganic and Organometallic Chemistry
- Quantum Computing Algorithms and Architecture
- Advanced NMR Techniques and Applications
- Chemical Synthesis and Characterization
The Open University
2021-2024
University College London
2021
Welch Foundation
1976
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTOrganometallic derivatives of the transition elements. I. Carbon-13 nuclear magnetic resonance studies bis(arene)chromium(0) compoundsV. Graves and J. LagowskiCite this: Inorg. Chem. 1976, 15, 3, 577–586Publication Date (Print):March 1, 1976Publication History Published online1 May 2002Published inissue 1 March 1976https://pubs.acs.org/doi/10.1021/ic50157a017https://doi.org/10.1021/ic50157a017research-articleACS PublicationsRequest reuse...
A black box Binary Encounter Bethe (BEB) with an effective core potential (ECP) procedure is implemented, which facilitates the efficient calculation of electron impact ionization cross sections for molecules that include heavy atoms. This available in Quantemol collisions software, a user friendly graphical interface to UKRMol+ codes. Tests were performed following series molecules: CF4, CCl4, CBr4, CI4, and CAt4; CH4, SiH4, GeH4, SnH4; PH3, PF3, PCl3; SiCl4 BCl3; CH3Br CF3I. Use ECP...
Abstract We present R-matrix calculations of electron and positron low energy scattering from the highly polarizable pyrazine molecule. compare integral differential elastic cross sections with experimental results assess quality models used for describing collisions either projectile. Static-exchange-plus-polarization give a good description (including that shape resonances), whereas both small-angle are underestimated same models. discuss whether absence permanent dipole moment improves...
Abstract There are many measurements and calculations of total electron impact ionisation cross sections. However, applications, particularly in plasma physics, also require fragmentation patterns. Approximate methods deducing partial sections tested based on the use section computed within well-used binary encounter Bethe approximation. Partial for three series molecules including CH 4 , CF CCl ; SiH SiCl NH 3 PH were estimated using two methods. Method one is semi-empirical uses mass...
We have investigated Interparticle Coulombic Electron Capture (ICEC) using an ab initio approach for two systems, H+ + H2O and H H2O+. In this work, we determined the contribution of virtual photon exchange electron transfer to total ICEC cross section as a function distance between charged neutral particles. Furthermore, shown that relative orientation acceptor neighbor systems affects magnitude sections by at least orders relatively small distances. This geometry dependence, present even...
The present paper provides a joint experimental and theoretical study of positron scattering from pyrazine. Experimental data were measured employing low-energy beamline, covered an energy range 1 to 79 eV. Cross sections for total scattering, elastic positronium formation, direct ionization, the sum discrete electronic-state excitation processes. In addition, electronic cross individual ${1}^{1}{B}_{3u},$ ${1}^{1}{B}_{2u},$ ${1}^{1}{B}_{1u},$ ${2}^{1}{B}_{2u}$ states are also reported....
Via the interatomic Coulombic electron capture (ICEC) process, an can be captured by atom or a molecule, while binding and excess energy is transferred, via long-range Coulomb interaction, to neighboring molecule. The transferred used ionize electronically excite species. When two species are asymptotically far apart, analytical formula for ICEC cross sections derived. latter then estimated using only energies photoionization of each In this work, we develop model that allows us predict when...
In this educational paper, we will discuss calculations on the hydrogen molecule both classical and quantum computers. former case, calculation of molecular integrals that can then be used to calculate potential energy curves at Hartree--Fock level correct them by obtaining exact results for all states in minimal basis. Some aspects spin-symmetry also discussed. case computing, start out from second-quantized Hamiltonian qubit mappings. Using phase estimation, provide circuits two different...
Abstract The ionising interactions of high-energy particles with molecules have applications in many areas. Despite this, some areas, including positron scattering, lack experimental data due to difficulties performing experiments. Here, quick and simple methods for computing direct electron impact ionisation cross sections are presented. These calculations, performed using the open-source software RAPID-CS, can provide a complete set as first approximation when experimental, or more...
UKRmol-scripts is a set of Perl scripts to automatically run the UKRmol+ codes, complex software suite based on R-matrix method calculate fixed-nuclei photoionization and electron- positron-scattering for polyatomic molecules. Starting with several basic parameters, operatively produce all necessary input files codes electronic structure scattering calculations as well gather more frequently required outputs. The provide simple way such many molecular geometries concurrently collect...