I have ion molecule, for example, H+ and Cl-.
What is the multiplicity of this ion pair?
What number I have to enter in the multiplicity section in job entry in Gaussian program?
#gaussian #calculation #multiplicity #dft #quantum mechanics #density functional theory
Rituparna Hazra
H+ and Cl- as a combined form, is neutral, therefore spin multiplicity will be 1 (spin multiplicity= 2s+1, here s=total orbital spin quantum number=0 for HCl)
but for example, if you have a cation, s=1/2 so 2s+1=2 so in the electric charge section you have to write +1 and in multiplicity section 2.
Read more at: https://gaussian.com/molspec/
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Il Tae Yoo
The multiplicity is 2S+1 and S=-ml to ml. When you see the MO of HCl, there isn't an unpaired electron. So the multiplicity of HCl will be 1.
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