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Yago Lopes

Member

Registered: 2024-05-03

Posts: 1

analysis of the photodissociation of the pesticide picloram

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: analysis of the photodissociation of the pesticide picloram

Using Gaussian to perform single point calculation, converting the resulting .chk file to .fch file, then you can use Multiwfn to perform Mulliken population analysis to calculate spin population and atomic charge. However, Mulliken analysis is incompatble with diffuse functions, if diffuse functions are added, you can use Multiwfn to use Hirshfeld or Hirshfeld-I method to compute spin population and atomic charge.