HI
I have a doubt:
Reading some textboos i see thisc hemical bond energy for HF :
H-F: 5.8 eV
My question is: how can i determine this energy with chemical quantum mechanics??
My book for example, find using the variational method two MO for the HF molecule:
1)psi+ =0.97 (1s
H) -0.24(2pz
F)
E+ = -13.4V
2) psi- = 0.24 (1s
H) +0.97(2pz
F)
E- =-17.6 eV
N.B: the term "S" (overlap integral)in this calculus is set equal to Zero (is an approximation)
Where psi+ is the antibonding MO while psi- the bonding one.
So why i haven't got the value of energy corrisponding to the bond H-F ,whose sperimental value is 5.8 eV??
In a LCAO-MO/variational calculus the value of energy for a certain (single,localized) chemical bond (for example H-F bond) at which MO founded corresposponds?? at a single MO bonding?? or this bond energy is the sum of all MO(founded,for example,using the variaitonal method) of the molecule??
Thanks!!!!