Atomic and Molecular Structure (Chem 421/521)
Notes #14
These notes provide additional discussion of basis sets and
outlines some important features of a potential energy surface.
14.1 More on Basis Sets
A minimal basis set, which by default contains one
Atomic and Molecular Structure (Chem 421/521)
Notes #13
These notes provide an outline of the Hartree-Fock equations for
molecules (basis set expansion) and how to solve them. These equations are
the bread and butter equations in electronic structure theo
Atomic and Molecular Structure (Chem 421/521)
Notes #12
These notes begin with a brief introduction to the coupling of
angular momenta for multi-electron states. This is followed by a
discussion of the considerations, which lead to the "Pauli Principle".
Atomic and Molecular Structure (Chem 421/521)
Notes #11
These notes contain an outline of how perturbation theory could be applied to the
He atom - the ground state and the lowest excited state(s).
11.1 Perturbation Theory on the He Atom Ground and Excite
Atomic and Molecular Structure (Chem 421/521)
Notes #10
These notes contain first an outline of (time-independent) perturbation theory for
non-degenerate states. This is followed by some remarks related to perturbation
theory for degenerate states.
10.1 P
Atomic and Molecular Structure (Chem 421/521)
Notes #9
These notes contain the beginning of a discussion of the wavefunctions
pertaining to many-electron atoms. There is also a brief discussion of Slater
orbitals.
For the year 2012, most of this Section w
Atomic and Molecular Structure (Chem 421/521)
Notes #8
This set of notes contains an application of the secular equations and
determinant to the electronic structure of conjugated -systems: the Huckel
Model.
The Huckel Model
The Huckel model presents a pa
Atomic and Molecular Structure (Chem 421/521)
Notes #7
Variational Theorem; Linear Variation Functions.
This set of notes contains a proof of the variation theorem (variational principle)
and an application to linear functions. We encounter for the first
Atomic and Molecular Structure (Chem 421/521)
Notes #6
Born-Oppenheimer Approximation
This set of Notes contains a description of the Born-Oppenheimer approximation, the
approximation that separates electronic and nuclear motions and makes it possible for
Atomic and Molecular Structure (Chem 421/521)
Notes #5
The Hydrogen-like Atom
These notes contain a review of the hydrogen atom Hamiltonian and its
eigenfunctions. There is also a brief section on Slater-type orbitals (STO's).
5.1 The Hydrogen-like Hamilt
Atomic and Molecular Structure (Chem 421/521)
Notes #4
4.1 Simultaneous Measurements
Given two operators and B and the set of eigenfunctions for one of them, say .
When will these eigenfunctions of also be eigenfunctions of B?
Answer: When (and only when)
Atomic and Molecular Structure (Chem 421/521)
Notes #3
Final Foundations
This set of Notes contains first some elaborations on the relationship between
operators, properties, and measurements. Short sections are presented on the "fundamental
postulates" o
Atomic and Molecular Structure (Chem 421/521)
Notes #2
More Foundations
This set of notes contains first the derivation of the eigenfunctions and
eigenvalues of a standard quantum chemistry model system, the "Particle in a Box".
This will provide us with
Atomic and Molecular Structure (Chem 421/521)
Notes # 1
Foundations
This set of notes contains a few comparisons of classical and quantum
mechanics in the context of Newton's Second Law and the Schroedinger Equation(s),
the fundamental "equations of motio