Видео

I discuss some more complicated examples of determining electron spin: transition-metal complexes, and diradicals. I also explain what an open-shell singlet is, and how it's important for modeling excited electronic states (and for some ground states). We conclude the introduction to Spin by talking about spin eigenfunctions, and spin contamination in UHF computations.

I provide a basic introduction to electron spin, and how to determine the spin quantum number S and its projection on the z-axis, Ms, for an atom or molecule in simple situations. I also introduce the *spin multiplicity* (2S 1), which is the value that the user has to input into quantum chemistry programs.

I discuss orbitals and electron configurations for diatomic molecules, and generalizations to polyatomic molecules

I review the qualitative form of the H atom orbitals, and how to get atomic electron configurations using the Aufbau principle

We discuss several popular basis sets, and briefly discuss how the basis set size affects the quality of quantum chemistry computations

We discuss one-electron ("atomic orbital") basis sets in quantum chemistry: Slater-type orbitals, Gaussian-type orbitals, and contracted Gaussian-type orbitals.

We discuss the Hartree-Fock equations, the Hartree-Fock algorithm, orbital energies, and practical considerations

We discuss spin integration, restricted Hartree-Fock (RHF), unrestricted Hartree-Fock (UHF), and the pseudo-classical interpretation of the Hartree-Fock energies

I briefly describe topics of interest to my research group

This video introduces the theory behind Hartree-Fock Molecular Orbital theory, starting from the assumption of the Born-Oppenheimer approximation and the form of the electronic Hamiltonian, to the assumption of a single Slater determinant, to the Hartree-Fock energy expression that we minimize when applying the variational method.

Our introduction to electronic structure theory concludes with a brief introduction to Hartree-Fock Molecular Orbital theory, semi-empirical methods, Density Functional Theory, and electron correlation methods

We discuss the Born-Oppenheimer approximation and potential energy surfaces

I introduce Electronic Structure Theory, also known as Quantum Chemistry

Many beginners in computational chemistry don't have much background in quantum mechanics. This video introduces some of the key concepts and definitions.

Molecular Simulations Part 2: Properties and Algorithms

Molecular Simulations Part 1: Molecular Dynamics and Monte Carlo

Introduction to Molecular Mechanics Part 4: Cross Terms Accuracy and QM/MM

Introduction to Molecular Mechanics Part 3: Advanced Electrostatics and Polarization

Introduction to Molecular Mechanics Part 2: Nonbonded Terms

Introduction to Molecular Mechanics Part 1: Stretch, Bend, and Torsion Terms

National Chemistry Week Demo: Precipitates

National Chemistry Week Demos: pH of household items

National Chemistry Week Demo: Electrolytes

National Chemistry Week Demo: Slime

Semiempirical Methods in Quantum Chemistry

Non-Dynamical (Static) Electron Correlation: Bond Breaking in Quantum Chemistry

Excited Electronic States in Quantum Chemistry

Practical Advice for Quantum Chemistry Computations

Introduction to Density Functional Theory (DFT)