måndag 25 juli 2016

New Quantum Mechanics 6: H2 Molecule

Computing with the model of the previous post in polar coordinates with origin at the center of an H2 molecule assuming rotational symmetry around the axis connecting the two kernels, gives the following results (in atomic units) for the ground state using a $50\times 40$ uniform mesh:
  • total energy = -1.167   (kernel potential: -4.28, electron potential: 0.587 and kinetic: 1.147)
  • kernel distance = 1.44
in close correspondence to table data (-1.1744 and 1.40). Here is a plot of output:

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