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Dear all,

I'm simulating the dissociative chemisorption, and I'll try to make the reaction path graph which shows the energy level at specific position.
While doing this, I heard that I have to subtract the self energy from the total energy of the system. How can I obtain or calculate the self energy?
Note that my system has the surface with about a hundred atoms and one molecule, I need energy at the time when important phonomena occur (adsorption, dissociation, etc.).

Any comments are very thankful for me.

Thank you very much.

Under "self energy" one means the energy of the ground state (adsorbed complex).
Subtracting this energy from energies at important points (barrier, product)
one obtains the reaction path starting from zero.

Hi Administrator,
Thank you very much for reply.

May I ask you more detail about "the energy of the ground state (adsorbed complex)"? Is that mean "self energy" is the energy when molecule is far enough from the surface? I thought like this because subtracting "self energy" will make the reaction path starting from zero.

Thank you very much!