asked by Saki IMADA (2024/10/13 13:29)
Dear Developers,
When I include ligand-to-metal charge transfer effects, how do I choose the number of the ground state wave function, Npsi? For example, for a 3d0 system with 2 configurations, 3d0 and 3d1L(-1), should I add the Npsi of the 3d1L(-1) to the Npsi(=1) of the 3d0?
I found descriptions such as “the ground-state wave function is a linear combination of the possible configurations…” (for example, doi.org/10.1021/acs.jpcb.5b04133).
I think it might depend on the energy difference, delta, between 3d0 and 3d1L(-1)…
I appreciate any help you can provide.
Best regards, Saki