Can you anybody tell me, what will be the value of charge and multiplicity of radical cation and dehydrogenated radical cation for the calculation in Gaussian?
As I understood u wanna determine charge and multiplicity of a radical or a cation system. However, it depends on the geometry and number of unpaired electrons in ur system. If u give more information I may help u!
Thank u for your reply. I like to inform you that as an example, for a neutral state geometry, the value of charge and geometry 0, 1. Due to formation of radical cation, what will be charge and multiplicity.. same question is arised for also dehydrogenated radical cation...
For the radical cation:
charge = +1
multiplicity = 2S+1 = 2*(1/2) + 1=2,
S = 1/2 because your molecule has one unpaired electron.
Gaussian Input: 1 2
Also take into account that you should use an unrestricted calculation method such as UHF or UDFT. With those methods, you separate the orbitals into alpha and beta. However that leads to mixing with higher spin states and that is the famous spin contamination. Gaussian keeps track of it in the output file. For example, for the radical cation the spin contamination should be 0.75 because if there is no spin contamination this should equal s(s+1) where s equals 1/2 times the number of unpaired electrons.
does Emmanouil Semidalas reply apply to anionic compound with -1 charge.i mean how can i calculate the multiplicity for anionic of -1 charge
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