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)
8
Chapter 8: References
9
Chapter 9:Glossary
Appendix B: Leveraging Jupyter Notebooks on the Cloud
Appendix C: Trademarks

6.3. Vibrational spectra for ortho-para isomerization of hydrogen molecules

Figure 6.8 shows a table comparing the energy spacing in wavenumber pertaining to the vibrational spectra for ortho-para isomerization of hydrogen molecules from the following sources described by columns A to C:

  • is the energy in wave numbers produced by non-BO method with 10,000 basis functions [Sharkey].
  • is the energy in wave numbers produce by BO method [Komasa].
  • is experimental data in wave numbers [Dabrowski].

For each vibrational level with the differences presented in percent [Sharkey_1] described by D to G:

Here is the table [Sharkey_1]:

Figure 6.8 – Table comparing non-BO versus BO Computations to Experiment [Sharkey_1]

The non-BO method is highly accurate in predicting all states, including excited states, as shown in Figure 6.9, which presents columns A and B as a function of the vibrational quantum number...