Keywords and Phrases
Molecular 3-body distorted wave; Proper average; Scattering; Triple differential cross sections
The study of electron impact single ionization of atoms and molecules has provided valuable information about fundamental collisions. The most detailed information is obtained from triple differential cross sections (TDCS) in which the energy and momentum of all three final state particles are determined. These cross sections are much more difficult for theory since the detailed kinematics of the experiment become important. There are many theoretical approximations for ionization of molecules. One of the successful methods is the molecular 3-body distorted wave (M3DW) approximation. One of the strengths of the DW approximation is that it can be applied for any energy and any size molecule.
One of the approximations that has been made to significantly reduce the required computer time is the OAMO (orientation averaged molecular orbital) approximation. In this dissertation, the accuracy of the M3DW-OAMO is tested for different molecules. Surprisingly, the M3DW-OAMO approximation yields reasonably good agreement with experiment for ionization of H2 and N2. On the other hand, the M3DW-OAMO results for ionization of CH4, NH3 and DNA derivative molecules did not agree very well with experiment. Consequently, we proposed the M3DW with a proper average (PA) calculation.
In this dissertation, it is shown that the M3DW-PA calculations for CH4 and SF6 are in much better agreement with experimental data than the M3DW-OAMO results. "--Abstract, page iii.
Madison, Don H.
Schulz, Michael, 1959-
Jentschura, Ulrich D.
Samaranayake, V. A.
Ph. D. in Physics
Missouri University of Science and Technology
Journal article titles appearing in thesis/dissertation
- Low energy (e,2e) studies from CH4: Results from symmetric coplanar experiments and molecular three-body distorted wave theory
- Experimental and theoretical investigation of the triple differential cross section for electron impact ionization of pyrimidine molecules
- Low energy measurements of CH4 and neon in the perpendicular plane
- Dynamical (e,2e) studies of tetrahydrofurfuryl alcohol
- Low energy (e, 2e) study from the 1t2 orbital of CH4
- Young’s double slit interference for quantum particles
- Low energy (e,2e) coincidence studies from NH3: Results from experiment and theory
- Dynamical (e,2e) investigations of tetrahydrofuran and tetrahydrofurfuryl alcohol as DNA analogues
- A dynamical (e,2e) investigation of the structurally related cyclic ethers tetrahydrofuran, tetrahydropyran and 1,4-dioxane
- Dynamical (e,2e) studies of tetrahydropyran and 1,4-dioxane
- Theoretical triple differential cross sections of methane molecule by proper averaged method
- Observation of two-center interference effects for electron impact ionization of N2
xx, 303 pages
© 2015 Hari Hara Kumar Chaluvadi, All rights reserved.
Dissertation - Open Access
Electron impact ionization
Cross sections (Nuclear physics)
Electronic OCLC #
Chaluvadi, Hari, "Accuracy of theory for calculating electron impact ionization of molecules" (2015). Doctoral Dissertations. 2405.