loading page

DFT calculation of the Renner Teller Effect in NCO: Preliminary assessment of Exact Exchange Energy on the accuracy of the X2Π Renner Coefficient
  • +2
  • David Kashinski,
  • Tyler Radziewicz,
  • Matthew Suarez,
  • Constantine Stephens,
  • Edward Byrd
David Kashinski
United States Military Academy at West Point
Author Profile
Tyler Radziewicz
United States Military Academy at West Point
Author Profile
Matthew Suarez
United States Military Academy at West Point
Author Profile
Constantine Stephens
United States Military Academy at West Point
Author Profile
Edward Byrd
Army Research Laboratory Aberdeen Proving Ground
Author Profile

Abstract

Assessment of DFT methods through analysis of the Renner-Teller Effect (RTE) in the X2Π state of the NCO radical was completed. Our results suggest that the amount of exact exchange at long range is important for an accurate description of the RTE in NCO. DFT functionals from the B3LYP, PBE, TPSS, M06, and M11 families with standard Correlation Consistent, 6-311G split valence family, as well as Sadlej, and Sapporo polarized triple-ζ basis sets were assessed. Our Renner coefficients are compared with previously published theoretical and experimental results to characterize the overall accuracy of various functional/basis set combinations in determining the RTE splitting in the Π (bending) modes of NCO(X2Π). We suggest that this method of analysis can be extended to other systems, serve as an accuracy metric when selecting a functional, and provide a means to create training sets for machine learning in computational molecular physics applications.

Peer review status:UNDER REVIEW

18 May 2021Submitted to International Journal of Quantum Chemistry
19 May 2021Submission Checks Completed
19 May 2021Assigned to Editor
19 May 2021Reviewer(s) Assigned
23 Jun 2021Review(s) Completed, Editorial Evaluation Pending
05 Jul 2021Editorial Decision: Revise Minor
28 Jul 20211st Revision Received
29 Jul 2021Submission Checks Completed
29 Jul 2021Assigned to Editor
29 Jul 2021Reviewer(s) Assigned