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Atoms, Electrons,
Chemical Bonding,
and Orbitals
Electronegativity
Ionic Bond
Covalent Bonding
Polar Covalent
% Ionic
Molecule
% Ionic
H2
CsF
70
CO
LiCl
73
NO
LiH
76
HI
KBr
78
ClF
11
NaCl
79
HBr
12
KCl
82
HCl
18
KF
82
HF
41
LiF
84
NaF
88
The difference in electronegativity between the two bonded atoms determines the
ionic character (or covalent character) of the bond.
What is an Atom?
Protons and neutrons make up the heavy, positive core, the
NUCLEUS, which occupies a small volume of the atom.
Photoelectric Effect
Photoelectric Effect: the ejection of electrons from the
surface of a substance by light; the energy of the electrons
depends upon the wavelength of light, not the intensity.
10
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Atomic Orbitals:
Wavefunctions:
Since electrons are particles that have wavelike properties, we cannot
expect them to behave like point-like objects moving along precise
trajectories.
Erwin Schrdinger: Replace the precise trajectory of particles by a
wavefunction (), a mathematical function that varies with position
Max Born: physical interpretation of wavefunctions. Probability of finding a
particle in a region is proportional to 2.
12
s Orbitals
Wavefunctions of s orbitals of
higher energy have more
complicated radial variation
with nodes.
13
electron density
wave function
radial probability
distribution
14
p orbitals:
3 p orbitals
l = 1,
ml = +1, 0 -1
15
d orbitals:
Five d orbitals
l = 2,
ml = +2, +1, 0 - 1,
-2
16
17
18
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Covalent Bonding
- bond: e- density in the bond is distributed symmetrically about
the bond axis.
- bond: e- density in the molecular orbital has a nodal plane that
contains the bond axis.
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bond
H2
21
bond H2
22
bond
p-orbital
end-to-end
F2
23
bond
mixed
HCl CH4
24
25
- bond
-orbital bonding
side-to-side
26
Allene
Double Bond ==
Bond Order 2
Ethene
27
Triple Bonds
Triple bonds
consist of 1 and
2 bonds.
Triple Bond ==
Bond Order 3
Ethyne (acetylene)
28
29
OR
30
Benzene
The six MOs of benzene
showing lobe phases
and relative energies.
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Visualization Surfaces
Electron Density Surface
Electrostatic Potential Map
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Exercise
Atoms.
Do a 1 electron atom such as H, or He+, then do multi-electron atom
Do quantum calculation.
Visualize orbitals.
What is the 1st IE of the molecule?
Pick a binary compound.
Verify with me if molecule makes sense.
Do quantum calculation.
Draw electron density surface
Draw electrostatic potential map.
Is molecule polar?
What is electronegativity difference between atoms?
Find bond length.
Bond order?
Visualize the orbitals. Which ones are bonding, anti-bonding?
Which are sigma, which are pi?
What is the 1st IE of the molecule?
Do same as above for a polyatomic molecule, such as benzene
Not too big, or well wait for ever for the calculation.
Verify with me if molecule makes sense.
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