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3%2BMO Diagrams

The document discusses molecular orbital diagrams and the quantum mechanics behind bonding, specifically focusing on hydrogen atoms. It explains how the wavefunctions of atoms combine to form bonding and anti-bonding orbitals, leading to the formation of stable H2 molecules. Additionally, it addresses the case of helium (He2), indicating that no stable bond is formed due to equal electron distribution in bonding and anti-bonding orbitals.

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13 views

3%2BMO Diagrams

The document discusses molecular orbital diagrams and the quantum mechanics behind bonding, specifically focusing on hydrogen atoms. It explains how the wavefunctions of atoms combine to form bonding and anti-bonding orbitals, leading to the formation of stable H2 molecules. Additionally, it addresses the case of helium (He2), indicating that no stable bond is formed due to equal electron distribution in bonding and anti-bonding orbitals.

Uploaded by

j8374442
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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MOLECULAR ORBITAL DIAGRAMS

QUANTUM MECHANICS AND BONDING

Previously:

The Schrödinger equation for the H atom

HΨ=EΨ

Ψ is the wavefunction and it describes the orbitals.

Ψ2 represents the probability of finding an electron in


a given volume of space.
QUANTUM MECHANICS AND BONDING
Q.M.  mathematic basis for how orbitals mix to make bonds.
E.g. for H2, add the wavefuctions, Ψ, of the two H atoms
 σ1s bonding orbital.

Initially:

As atoms get closer together, their Ψ begin to overlap:

Ψa + Ψb
QUANTUM MECHANICS AND BONDING
Close enough and the individual Ψ combine to form a new orbital:

There is electron density between the atoms.

Re-write in terms of shapes of the orbitals and y:

+
QUANTUM MECHANICS AND BONDING

Subtract one wavefuction from the other  s1s anti-bonding orbital.

Initially:

As atoms get closer together, y begin to overlap:


QUANTUM MECHANICS AND BONDING
Close enough and the individual Ψ combine to form a new orbital:
zero electron density
yb

Between the atoms there is a region with zero electron density.

Re-write in terms of shapes of the orbitals and y:

_̶
The approach of two hydrogen atoms: BONDING

Allow the H atoms to approach

1s energy level
(when atoms are
far apart)

7
The approach of two hydrogen atoms: BONDING

1s energy level
(when atoms are
far apart)
Bonding – lower energy since
atoms attracting one another

8
The approach of two hydrogen atoms: BONDING

1s energy level
(when atoms are
far apart)

Combination of the 1s energy levels


when atoms are close together
9
The approach of two hydrogen atoms: ANTI-BONDING

Anti-bonding – higher energy as


atoms repelling one another

1s energy level
(when atoms are
far apart)

Combination of the 1s energy levels


when atoms are close together
10
Summary
Form two new molecular orbitals with different energies.
 Molecular Orbital Diagram
Electrons of the two hydrogen atoms are put into the new
molecular orbitals (as usual: two per level).

1s energy level
(when atoms are
far apart)

Combination of the 1s energy levels


when atoms are close together
11
Molecular Orbital Diagram
Two atomic orbitals  Two molecular orbitals.
No overall change in energy (+DE = -DE)
One is lower in energy (bonding) with electron density between
atoms  s1s. The other is higher in energy (anti-bonding) with
regions with no electron density between atoms  s1s*.
Electrons have lower energy  more stable  H2 is formed.
s1s*

+DE

H 1s1 H 1s1
-DE

s1s
H2
Molecular Orbital Diagram
What about He2?
Similar analysis gives:
s1s*

He 1s2 He 1s2

s1s
He2
For He the same interaction of atomic orbitals  zero energy
benefit (same number of electrons in s1s and s1s*)  He2 not
formed.

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