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


Please test your understanding of the concepts presented in this chapter with the corresponding Google Colab notebook.

  1. What is the primary elementary fermionic particle associated with quantum chemistry?
  2. What value of (angular momentum quantum number) corresponds to a orbital?
  3. What is the value of the spin quantum number for an electron?
  4. Fermions obey the PEP, which means that the paired particle permutation of the wave function must be antisymmetric. What is the sign for antisymmetry?
  5. What is the energy of a photon whose wavelength is 486.1 nanometers?

In the International System of Units (SI):

6.62607015×10-34 J x Hz-1 is the Planck constant

299,792,458 (ms-1) is the speed of light

Hint: Look at the blue line in the visible spectrum of the hydrogen atom. You also need to convert from meters to nanometers.

  1. To which series of hydrogen atoms does the wavelength in the previous question, 486.1 nanometers, correspond...