Let us now test RealQM on ionization where one or more electrons are ripped off an atom at some energy expense, starting with the example of Carbon with 6 electrons.
We have seen that a shell configuration of 2+4 (2 electrons in 1st shell and 4 electrons in 2nd shell) gives a total energy of -37.7 Hartree in correspondence with list value (code). This configuration matches CH4 (code)
On the other hand, the configuration 2+2+2 has about the same energy (code), while the electrons in the 3rd shell are less tightly bound to the kernel than the ones in the 2nd shell of the 2+4 configuration, and so would require less energy to be ripped off.
We thus let RealQM compute the energy of Carbon1+ with one electron removed in a 2+2+1 configuration to get a total energy of -37.3 Hartree in agreement with list value (code), with thus an ionization energy of 0.4 Hartree.
We continue with Carbon2+ with configuration 2+2 and get -36.4 with ionization energy 0.9 again in agreement with list value (code).
Note that to compute ionization energy by subtracting total energies of atom and ion, requires three correct decimal places and so is a bit delicate, because of the required mesh size cut-off of the singular kernel potential.
We see that both 2+4 and 2+2+2 configurations for Carbon have about the same total energy and so may both be possible, while as concerns ionization the 2+2+2 configuration in agreement with list value seems to preferred, because the ionization to 2+3 requires much bigger energy (code).
Next objective is to test if RealQM can make sense of the following pattern for 1st ionisation energies:
Inlägg
Inga kommentarer:
Skicka en kommentar