High Magnetic Field calculations of Molecular Hydrogen Dissociation
ORAL
Abstract
The dissociation curves of molecular Hydrogen in a 1 and 10 milli au magnetic field are calculated in a Generalized Hartree Fock theory, GHF.~~In GHF, the electrons are allowed to spin in any direction at each point in space, i.e. torsional spin waves.~~Torsional spin wave magnitude on the atomic cores, as well as the transition from a covalent bond to two doublets, is observed.~~~The vibrational spectra of the ground state is also reported.~~By comparison, based on absolute accuracy of matrix elements and zero field calculations, these calculations of electronic structure achieve 3-4 significant digits on absolute energy in a generalized Hartree Fock calculation.
–
Authors
-
Jonathan Jerke
Texas Southern Univ
-
Samina Masood
University of Houston Clear Lake, University of Houston CLear Lake
-
Chris Tymczak
Texas Southern University, Texas Southern Univ