Book Image

Quantum Chemistry and Computing for the Curious

By : Alex Khan, Keeper L. Sharkey, Alain Chancé
Book Image

Quantum Chemistry and Computing for the Curious

By: Alex Khan, Keeper L. Sharkey, Alain Chancé

Overview of this book

Explore quantum chemical concepts and the postulates of quantum mechanics in a modern fashion, with the intent to see how chemistry and computing intertwine. Along the way you’ll relate these concepts to quantum information theory and computation. We build a framework of computational tools that lead you through traditional computational methods and straight to the forefront of exciting opportunities. These opportunities will rely on achieving next-generation accuracy by going further than the standard approximations such as beyond Born-Oppenheimer calculations. Discover how leveraging quantum chemistry and computing is a key enabler for overcoming major challenges in the broader chemical industry. The skills that you will learn can be utilized to solve new-age business needs that specifically hinge on quantum chemistry
Table of Contents (14 chapters)
Chapter 8: References
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks

1.3. Quantum numbers and quantization of matter

Quantization is the concept that matter, particles, and other physical quantities, such as charge, energy, and magnetic spin, can have only certain countable values. These certain countable values can be either discrete or continuous variables. Discrete values are defined as countable in a finite amount of time. Continuous values are defined as countable in an infinite amount of time. Whether or not a quantum system is discrete or continuous depends on the physical system or the observable quantity.

We will discuss the particles that are most associated with quantum chemistry: protons, neutrons, electrons, and hydrogen atoms. The neutrons and protons comprise the nucleus of atoms and are held together by the strong nuclear force, and they do not have a measurable angular momentum quantum number within the nucleus. In contrast, free protons and neutrons not bound within a nucleus can be in motion and then possess an angular momentum...