Construct the wave Function for the sp3 hybrid orbitals

The four sp3 hybrid orbitals are as follows:
Ψ 1 = a 1 ф s + b 1 ф py +d 1 ф pz
Ψ 2 = a 2 фs + b 2 ф py +d 2 ф pz

Ψ 3 = a 3 ф s + b 3 ф py +d 3 ф pz

Ψ 4 = a 4 ф s + b 4 ф py +d 4 ф pz
Since the s-orbital is equally distributed among the four hybrid orbital, we will get the following:
a 2 1 = a 2 2 = a 2 3 = a 2 4 = 1/4
Hence,
a 1 = a 2 = a 3 = a 4 = 1/4 1/2 = 1/2
Let us suppose that ф 1 is developed along the x-axis, that is this hybrid orbital will get contribution from s and px orbitals only. Because of this the contribution from ф py and ф pz will get vanished.
Hence we can write:
c 1 = d 1 = 0
As Ψ1 is in normal form, we will get:
a 2 1 + b 2 1 + c 2 1 + d 2 1 = 1
Or we can rewrite it as:
a 2 1 + b 2 1 = 1
(Because c 1 = d 1 = 0)
Therefore b 1 = (1 – a 2 1) 1/2
= (1 – 1/4) 1/2
= (3) 1/2 / 2
The requirement of orthogonality condition for Ψ1 and Ψ2 , Ψ1 and Ψ3, ф1 and Ψ4, it will give:
a 1 a 2 + b 1 b 2 = 0
a 1 a 3 + b 1 b 3 = 0
a 1 a 4 + b 1 b 4 = 0

Hence, b 2 = b 3 = b 4
= – a 1 a 2 / b 1
= – a1 a 3 / b1
= – a 1 a 4 / b 1

= – [ (1/2) (1/2) ]/[ (3)1/2 / 2]

= – 1/ (2 (3) 1/2)

Suppose that Ψ2 lies in the XZ plane, the hybrid orbital will have contributions form s , px and pz orbitals only. The contribution of py to ф2 would be equal to zero. Hence,

c2 = 0
The normalization requirements for Ψ2 will be:
a 2 2 + b 2 2 + c 2 2 +
d 2 2 = 1
Or we can rewrite it as:
a2 2 + b 2 2 + d 2 2 = 1
(Because c 2 = 0)
Because d 2 2 = 1 – (a 2 2 + b 2 2)
= 1 – (1/4 + 1/12) = 2/3
Therefore d2 = (2/3)1/2
The requirement of orthogonality condition for and Ψ2 , Ψ3 and
Ψ 2 , Ψ 4 will give:
a 2 a 3 + b 2 b3 + d2 d3 = 0
a 2 a 4 + b 2 b4 + d2 d4 = 0
Hence, d3 = d4

= [ – a2 a3 – b2 b3 ]/ d2

Or
[- a2 a4 + b2 b4] / d2

= – [(1/4 + 1/12)]/[ (2/3) 1/2]

= – 1/ (6) 1/2

The normalization requirement for Ψ3 will be given as:
a 2 3 + b 2 3 + c 2 3 +
d 2 3 = 1
c 2 3 = 1- (a 2 3 + b 2 3 +
d 2 3)
= 1 – (1/4 + 1/12 + 1/6) = 1/2
Therefore c3 = + 1/2

As we have done before, the normalization requirement for Ψ4 and orthogonality condition between Ψ3 and Ψ4 gives:

c4 = – 1/ (2) 1/2

Hence, the four sp3 hybrid orbital’s wave functions are:

Ψ 1 = 1/2 ф s + {(3) 1/2} / 2 ф px
Ψ 2 = 1/2 ф s – {1/2(3) 1/2} ψ px +
(2/3) 1/2 ф pz

Ψ 3 = 1/2 ф s – {1/2(3) 1/2} ф px +
1/(2)sup>1/2 ф py – 1/(6) sup>1/2 ф pz

Ψ 4 = 1/2 ф s – {1/2(3) 1/2} ф px +
1/(2)sup>1/2 ф py – 1/(6) sup>1/2 ф pz

Category: Chemical Bonding

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