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#1 Multiwfn and wavefunction analysis » analysis of the photodissociation of the pesticide picloram » 2024-05-03 00:51:29

Yago Lopes
Replies: 1

Hello goodnight. all good ?
  I am studying the photodissociation process of the pesticide picloram, in one of my dynamic simulations I obtained the result that a chlorine atom dissociates. I need to take this frame and perform a calculation to find out whether the chlorine atom that is photodissociated is in the form of a radical or in the form of a negatively charged ion. It seems that the spin density gives me this result. However, I am unable to perform this calculation, could anyone help me? What would be the steps for me to follow to be able to measure how the chlorine atom comes out.
PICLORAM.png

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