Quantemol Electron Collisions (QEC): An Enhanced Expert System for Performing Electron Molecule Collision Calculations Using the R-Matrix Method
نویسندگان
چکیده
منابع مشابه
Electron–molecule collision calculations using the R-matrix method
The R-matrix method is an embedding procedure which is based on the division of space into an inner region where the physics is complicated and an outer region for which greatly simplified equations can be solved. The method developed out of nuclear physics, where the effects of the inner region were simply parametrized, into atomic andmolecular physics, where the full problem can be formulated...
متن کاملElectron collisions with CF radicals using the R-matrix method
Radicals CF (x=1-3) are formed in the upper atmosphere by photolysis of fluorocarbons the bulk of which are generated in the plasma industry. Fluorocarbon plasmas are used in plasma etching technology and surface modification of materials. Many of the processes that occur in these plasmas are poorly characterized and understood, providing a significant roadblock for the construction of reliable...
متن کاملR-matrix calculations of low-energy electron collisions with methane
R-matrix calculations are performed for electron collision with CH4 at energies between 0.02 and 15 eV using a series of different ab initio models for both the target and the full scattering system. A target model similar to the standard multi-reference configuration interaction used in electronic structure calculations is found to give the best results. Results are presented for elastic scatt...
متن کاملSelf-consistent ab initio calculations for photoionization and electron-ion recombination using the R-matrix method
Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from the powerful R-matrix method which yields in an ab initio manner: (I) self-consistent photoionization and recombination cross sections using identical wavefunction expansions, (II) unified e-ion recombination rates at all temperatures of interest, incorporating non-resonant and resonant...
متن کاملR-matrix calculations of differential and integral cross sections for low-energy electron collisions with ethanol
Electron collisions with C2H5OH are studied up to impact energies of 10 eV using several theoretical models. Calculated differential cross sections suggest that the extrapolation to low angles used to extend experimental data and hence give integral cross sections significantly underestimates the large, dipole-driven forward scattering cross section. An improved set of values for the rotational...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Atoms
سال: 2019
ISSN: 2218-2004
DOI: 10.3390/atoms7040097