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

1.4. Light and energy

Light and energy are fundamental to the behavior of matter. In this section, we will outline how light and energy are related to mass, momentum, velocity, wavelength, and frequency. We will also introduce electronic transitions of the hydrogen atom.

Planck constant and relation

In 1900, German physicist Max Planck explained the spectral-energy distribution of radiation emitted by a black body by assuming that the radiant energy exists only in discrete quanta that are proportional to the frequency. The Planck relation states that the energy () of a photon is proportional to its frequency () and inversely proportional to the wavelength (): . is the Planck constant, 6.62607015×10-34 Joule x Hertz-1 (J x Hz-1), with Hertz being defined as inverse seconds (Hz = s-1), and is the speed of light, which is equal to 299,792,458 meters per second (ms-1).

The de Broglie wavelength

The de Broglie wavelength formula relates the mass (), momentum (), and velocity...