Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study

Hanson-Heine, Magnus W. D.

Abstract

Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 thermally-assisted-occupation measure of static electron correlation is important for describing the vibrations of many of the molecules that make up several popular test sets of experimental data. Shifts are seen for known multireference systems and for many molecules containing atoms from the second row of the periodic table of elements. Several molecules only show significant shifts in select vibrational modes, and significant improvements are seen for the prediction of hydrogen stretching frequencies throughout the test set.

Citation

Hanson-Heine, M. W. D. (2022). Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study. Journal of Physical Chemistry A, 126(40), 7273-7282. https://doi.org/10.1021/acs.jpca.2c05881

• Journal Article Type: Article
• Acceptance Date: Sep 20, 2022
• Online Publication Date: Sep 27, 2022
• Publication Date: Oct 13, 2022
• Deposit Date: Nov 30, 2022
• Publicly Available Date: Nov 30, 2022
• Journal: Journal of Physical Chemistry A
• Print ISSN: 1089-5639
• Electronic ISSN: 1520-5215
• Peer Reviewed: Peer Reviewed
• Volume: 126
• Issue: 40
• Pages: 7273-7282
• DOI: https://doi.org/10.1021/acs.jpca.2c05881
• Keywords: Physical and Theoretical Chemistry
• Public URL: https://nottingham-repository.worktribe.com/output/12316972
• Publisher URL: https://pubs.acs.org/doi/10.1021/acs.jpca.2c05881