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Quantum Theory for Chemical Applications (QTCA)

The image associated with this hyperlink displays the book cover for QTCA with white background and several blue/red colored images of the 3dz2 hydrogen orbital intended to convery the ‘fuzzy’ nature of orbitals.

Quantum Theory for Chemical Applications (QTCA), published by Oxford University Press, New York, NY (2020), is a comprehensive quantum theory textbook. QTCA was written for beginners as well as for more experienced students and also for practicing researchers who are working in fields related to chemistry. See this URL for a table of contents and other information about the text, and for ordering information. The book is also available from other sellers.
 

Please scroll down for a selection of free supplementary material for the book.
 

QTCA Corrections:

Please view this errata sheet (PDF) for corrections relative to the first print run of QTCA (late 2020/early 2021). The list will be updated whenever a typographic error or another mistake is found.
 

Supplementary Material for QTCA

Below, there is a slowly growing list of notebooks in the Wolfram computational language (aka Mathematica syntax) for download. I (Jochen) used Mathematica extensively to create visualizations of quantum mechanics concepts, to illustrate them in QTCA and other publications. I plan to make a range of notebooks available here, covering material across the chapters of QTCA, so that students and course instructors can explore some of the visualizations interactively.

The notebooks (file extension .nb) can be viewed with Mathematica, of course, but also with the free Wolfram Player. Mathematica is not free software, but many colleges have campus licenses, which means that students and instructors can use it without having to pay for an individual license. The Wolfram Player is free for download, runs on Windows, Mac, and Linux operating systems, and it will faithfully reproduce the visualizations and their interactive features. The main drawback of using the Player is that you won’t be able to modify the underlying code easily.
 

Note: Visualization functionality was confirmed to work with Mathematica and Wolfram Player versions 13.0 and 13.3, and very likely the software works also with any of the release 12 and 14+ versions. Mathematica and Wolfram Player version 13.1 have a bug and will not produce correct images. Versions 13.2 might produce images that appear as if they were based on low-resolution data.
 

Particle in a Box (PiaB) in 2 Dimensions: Wavefunction Visualization  

QTCA Chapter 5, Section 5.2

Graphical interface showing a three dimensional function plot in red-blue color with black contour lines. The plot is for a wavefunction of the two-dimensional particle in a box, which is a common quantum theoretical model used to introduce quantum mechanics to beginners. Above the plot are options to select the quantum numbers for the model, the box dimensions in x and y direction, and the height of the resulting peaks and troughs in the visualization. Graphical interface showing a contour line plot of a function in red and blue colors with solid and dashed contour lines. The plot is for a wavefunction of the two-dimensional particle in a box, which is a common quantum theoretical model used to introduce quantum mechanics to beginners. Above the plot are options to select the quantum numbers for the model, and the box dimensions in x and y direction. Below and to the left of the contour line plot are line graphs in green of the x- and y-component of the two-dimensional wavefunction, displaying the characteristics of sine functions with different numbers of nodes.

Download the notebook (0.6 MB) here

 

Particle in a Box (PiaB) in 3 Dimensions: Wavefunction Visualization  

QTCA Chapter 5, Section 5.3

Graphical interface showing a three dimensional isosurface representation of a wavefunction of the three-dimensional particle in a box, which is a common quantum theoretical model used to introduce quantum mechanics to beginners. Above the plot are options to select the quantum numbers for the model, and the box dimensions in x, y, and z direction. The isosurfaces are rendered in red and blue.

Download the notebook (7.1 MB) here

 

Molecular Orbital Visualization: F2 Canonical MOs  

QTCA Chapter 10, Section 10.1

Graphical interface showing a 3D molecular orbital visualization for the F2 molecule: a transparent red lobe in the center and two transparent blue lobes to the left and right, representing the orbital as isosurfaces. The molecule is displayed in ’Tubes’ style. Controls at the top allow selection of a data set, isovalue, and options to show mesh or invert phase. Graphical interface showing a 3D molecular orbital visualization for the F2 molecule: a transparent red lobe above the center and a transparent blue lobe below, representing the orbital as isosurfaces. The molecule is displayed in ’Tubes’ style. Controls at the top allow selection of a data set, isovalue, and options to show mesh or invert phase.

Download the notebook (35 MB) here

 

© 2021 – 2025 J. Autschbach.