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#1 2020-05-24 14:51:34
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 52
Charge and and Multiplicity
Hello,
I want to simulate the UV-visible spectrum of the “1-Allyl-3-methylimidazolium chloride” molecule.
My problem is with the chloride ion:
If I take into account the chlorine ion, the charge of the molecule will be zero and its multiplicity is a doublet, whereas, if I do not consider it, the charge is equal +1 and its multiplicity is a singlet.
Do I take into account the chlorine ion or not?
What is the appropriate "level of theory" to address this type of problem (simulate the UV-visible spectrum) for this type of system?
thank you very much
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#2 2020-05-25 00:01:14
Re: Charge and and Multiplicity
Whether the chloride ion is considered or not, the spin multiple is 1.
It is best to take the chloride ion into account.
PBE0/6-311G* should be adequate to produce satisfactory UV-Vis spectrum for this system.
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#3 2020-05-25 12:44:09
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 52
Re: Charge and and Multiplicity
well, Much appreciated for these illuminations.
Whether the chloride ion is considered or not, the spin multiple is 1.
It is best to take the chloride ion into account.
PBE0/6-311G* should be adequate to produce satisfactory UV-Vis spectrum for this system.
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