söndag 12 november 2023

Helium/Neon 1st Excited RealQM

We now let RealQM compute the first excited state of Helium with one electron moving from 1st shell to 2nd shell thus giving the excited state a 1+1 configuration. We get the following results: 

  • Excited state with 1st el 1st shell, 2nd el 2nd shell = -2.16 (ref -2.145) (code)
  • Reference with same code but only 1 el                  = -2.00  (ref -2.000) (code)
  • Reference Helium ground state                                = -2.903
  • Excitation energy                                                      = 0.758  Hartree    (20.61 eV)
We see good agreement. The difference between RealQM and stdQM is that electrons do not overlap in RealQM and meet with homogeneous Neumann condition (zero flux) and charge density continuity, while in stdQM in the 1s2s configuration the outer 2s electron overlaps with the inner 1s electron. 

Spin plays no role in RealQM, while in stdQM the two electrons are assumed to have different spin (whatever the physics of spin may be). 

For Neon RealQM gives about the same excitation energy as the difference between a 2+4+4 and 2+4+3+1 configuration with 1 electron in a new outer shell (code), in accordance with observation (0.8 Hartree).

2 kommentarer:

  1. If electrons have no spin, how can you explain magnetism that is considered to be due to alignment of electron spins.

    SvaraRadera
  2. Electrons in some form of motion can generate magnetism. Spin may not be the true origin. Pauli was not happy with his spin invention to explain a mysterious “two-valuedness” and I agree with him.

    SvaraRadera