15

There are a few recent atomic partial charge schemes that are useful. You mentioned the electrostatic fitting schemes. These seek to best match the electrostatic potential of the molecule / system, but wouldn't be ideal for your situation. They have problems fitting charges on "buried atoms" such as the metal center of your complex, because they have little ...


9

Is that related to crystal splitting? Yes. In case there are any doubts, the caption to the figure does make it clear that it's related to crystal field splitting, "(d) The splitting of d orbitals under the trigonal prismatic crystal field". How may I understand this partition of five d-orbitals under such a trigonal prismatic geometry? If you ...


7

The word "splitting" seems to occur only in one sentence, over the course of the entire paper that you referenced: "The d-orbital spin-splitting energy is stronger than the weak crystal field splitting energy of the S ligand around the TM atoms" I can see why you had to ask this question here, because when I search "d-orbital spin-...


4

I see now how your initial questions were related, as they all fall under the scope of crystal field theory. I wrote a bit about this in a previous answer. At least in the context of molecular crystal field theory, you will usually see the phrase pairing energy rather than "spin-splitting". The distinction is basically just the direction, where the ...


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