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Molecular Orbital Theory

Presentation · February 2018

DOI: 10.13140/RG.2.2.33402.98241

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Akansha Agarwal
Krishna Institute Of Engineering And Technology
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Molecular Orbital Theory

By- Dr. Akansha Agrwal

 Molecular Orbital Theory
• Given by Hund and Mulliken.

• Atomic Orbitals (AO’s) combines to form Molecular Orbitals(MO’s)

Same Number Different Energy

• Combination of AO’s are based on LCAO concept

Constructive Interference Destructive Interference

Addition Overlap Substraction Overlap

Bonding Molecular Orbital(BMO) Anti-bonding Molecular Orbital(ABMO)

Low in Energy (Stable) High in Energy(Unstable)
Constructive Interference
ѰA

ѰB

Ѱ= ѰA+ ѰB

σ bonding molecular orbital

Constructive Interference
ѰA

ѰB

Ѱ= ѰA+ ѰB

σ bonding molecular orbital

Constructive Interference
ѰA

ѰB p atomic orbital p atomic orbital

Ѱ= ѰA+ ѰB

πp bonding molecular orbital

Destructive Interference

ѰA

ѰB

Ѱ= ѰA-ѰB

σ*antibonding molecular orbital

Destructive Interference

ѰA

p atomic orbital p atomic orbital

ѰB

Ѱ= ѰA-ѰB

πp *antibonding molecular orbital

General Molecular orbital Diagram of General Molecular orbital Diagram of p
s Orbital Orbital
Molecular Orbital Diagram of H2 Molecule in the form of Wave function

Ѱ= ѰA-ѰB

ѰA ѰB

Ѱ= ѰA+ ѰB
Molecular Orbital Diagram of H2 Molecule in the form of Orbitals

σ*(1s)

Bond Order=1/2(Nb-Na)
=1/2(2-0)
=1
Magnetic Behavior=
Diamagnetic

E.C.= σ(1s 2)

1 1

H H

σ(1s2)
Molecular Orbital Diagram of He2 Molecule

σ*(1s 2)

Bond Order=1/2(Nb-Na)
=1/2(2-2)
=0
He2 molecule does not
exist

E.C.= σ(1s 2) σ(1s 2)

1 1
He
He

σ(1s2)
Molecular Orbital Diagram for Li2 through N2
Molecular Orbital Diagram for O2 and F2
Molecular Orbital Diagram for HF Molecule
References
Molecular Orbital Theory, F. A. Cotton, J. Am. Chem.
Soc., 1965, 87 (23), pp 5523–5524. DOI: 10.1021/ja00951a071.

https://brilliant.org/wiki/molecular-orbital-theory/

https://ch301.cm.utexas.edu/section2.php?target=imfs
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