Bond-based Corrections to Improve Atomization Energy Calculations

Open Access
Maheshwari, Neelabh
Area of Honors:
Bachelor of Science
Document Type:
Thesis Supervisors:
  • James Bernhard Anderson, Thesis Supervisor
  • Przemyslaw Maslak, Honors Advisor
  • Lasse Jensen, Faculty Reader
  • bond-based corrections
  • atomization energy
In this thesis, we report on a technique to improve atomization energy calculations by various computational methods. Specifically, we have formulated a list of bond-based correction factors that are optimized to improve an inaccurate and computationally inexpensive calculation to yield a result that matches a more accurate but expensive calculation. We performed a total of eight tests split into three different experiments. In each test, we improved upon the computational method and/or level of basis set. We compared the root mean square (rms) error for corrected and uncorrected atomization energies as the tool to determine the success of the bond-based correction factors. Our results showed that the correction factors significantly improved the inaccurate computational methods, improving the rms error by as much as two orders of magnitude. Results from our experiment can be applied to any molecule with C, H, and O atoms. In the future, it would be useful to add the nitrogen atom to our study, which would make our results applicable to a wider range of molecules. Finally, it would be interesting to study the usefulness of bond-based corrections as computational methods become more accurate. We speculate that such corrections would become even more effective as computational methods are improved.