Charge transfer with solvent can occur Martin Nov´ak & Pankaj Lochan Bora Population Analysis Octo13 / 30. For instance, if the electrons for a carbon atom given by the Mulliken charge population is 3.5, the charge transfer between this carbon atom and its nearest neighbors will be 0.5 e since an isolated carbon atom has 4 electrons, and its neighbors transfer 0.
For instance, if the electrons for a carbon atom given by the Mulliken charge population is 3.5, the charge transfer between this carbon atom and its nearest neighbors will be 0.5 e since an isolated carbon atom has 4 electrons, and its neighbors transfer 0.5 e to this carbon atom. Mulliken Population Analysis Advantages Most popular method Standard in program packages like Gaussian Fast and simple method for determination of electron distribution. For the third question, the Mulliken charge population can give the number of electrons for each atom.
And then calculate the eigenstate for such energy position (or molecule level).įor the third question, the Mulliken charge population can give the number of electrons for each atom. First, do the projected density of states (DOS) calculations and find out the energy regions (or energy position) for the states with only from the pi-orbital. But one can obtain the isosurface plot of an eigenstate that from pi-orbital. The quantum number for HOMO + 1 = The quantum number for LUMO.įor the second question, your description is not clear. Remind that the quantum number for the first molecule level is defined as zero, i.e., the index for the molecule levels in ATK starts from zero. Assuming the total electrons of a molecule is N, if N is odd, the quantum number for HOMO in ATK will be (N+1)/2 if N is even, the quantum number for HOMO in ATK will be N/2. A very simple rule of thumb is that the quantum number for HOMO can be counted by the Pauling principle: each level can be occupied with 2 electrons. Of course, the quantum numbers for the HOMO and LUMO of a molecule are different to those of other one.
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