CHM 313
Approximation Methods: Variational Method and Perturbation Theory
Recap of the H-atom and
He-Atom SE
When we looked at the H-atom, there was an analytical solution to the SE even though it
was initially a 2 body problem.
2-body because we had an

1. How many units (e.g., mass, length, etc.) make up a complete set of units? Give
an example of a complete set of units.
For a system that has charges, we need 4 units: e.g., length, mass, time, and charge. An
example would be meters, kilograms, seconds,

CHM 313
Week 2 Multielectron Atoms
Atomic Units
(a.u.)
Since
all
QM
equations
dealing
with e-s have the same set of constants, we will
minimize their complexity by utilizing atomic units.
Recall that when we did the variational method and perturbation t

CHM 313
Week 7: Chemical Kinetics
Introduction to
Rate
Laws
There
are several models for chemical kinetics where each has its merits. So
well investigate several models for different instances.
Consider the following reaction:
The extent of reaction is

1. In words, what is the physical idea behind the Born-Oppenheimer approximation?
Which terms in the molecular Hamiltonian are dropped in the approximation?
The Born-Oppenheimer approximation assumes that nuclear motion is so slow compared
to the movement

CHM 313
Week 4 Phase Equilibria
Phase
Diagrams
The relationship between all phases
of a substance at various
temperatures and pressures can be represented by a phase diagram.
Note 3 regions (solid, liquid, gas) and a point inside a region represents a T

CHM 313
Week 6 Kinetic Molecular Theory of Gases
Gases and
Ideality
At
low
enough
P,
all
gases
obey
PV=nRT.
The conventional model of an ideal gas is incessant motion of the particles with
perfectly elastic collisions between particles and container (tr

CHM 313
Week 3: The Chemical Bond
The Chemical
Before
QM, chemists hadBond
no idea why atoms stuck together?!
To approach bonding well start with the simplest molecules, and H2.
If we consider the smallest neutral molecule, H2, its is:
Because the nucl

CHM 313
Week 5: Chemical Equilibrium
Introduction to Chemical
Equilibrium
One
of the most useful applications of thermodynamics is to chemical
equilibrium.
i.e., can predict the concentrations and Pis of RXN mixtures at equilibrium.
can also predict th

CHM 313
Chemical Kinetics: Reaction Mechanisms
Mechanisms
Introduction
Here
were
going
to figure out how reactants are converted into products.
Start w/ elementary RXNs (RXNs that occur in 1 step).
Utilized RXN stoichiometry to deduce the rate law of e