A discrete variable representation for electron-hydrogen atom scattering

Thesis/Dissertation · Mon Aug 01 04:00:00 EDT 1994

DOI:https://doi.org/10.2172/10196995· OSTI ID:10196995

Gaucher, Lionel Francis ^[1]

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1. Univ. of California, Berkeley, CA (United States)

A discrete variable representation (DVR) suitable for treating the quantum scattering of a low energy electron from a hydrogen atom is presented. The benefits of DVR techniques (e.g. the removal of the requirement of calculating multidimensional potential energy matrix elements and the availability of iterative sparse matrix diagonalization/inversion algorithms) have for many years been applied successfully to studies of quantum molecular scattering. Unfortunately, the presence of a Coulomb singularity at the electrically unshielded center of a hydrogen atom requires high radial grid point densities in this region of the scattering coordinate, while the presence of finite kinetic energy in the asymptotic scattering electron also requires a sufficiently large radial grid point density at moderate distances from the nucleus. The constraints imposed by these two length scales have made application of current DVR methods to this scattering event difficult.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 10196995
• Report Number(s): LBL--36080; ON: DE95003436
• Country of Publication: United States
• Language: English

Related Subjects

664300
74 ATOMIC AND MOLECULAR PHYSICS
CALCULATION METHODS
COLLISION PHENOMENA
ELECTRON-ATOM COLLISIONS
HAMILTONIANS
HYDROGEN
MATRIX ELEMENTS
S MATRIX
SCATTERING