Virtual Winter School on Computational Chemistry
Professor Jack Simons
Department of Chemistry, University of Utah, USA
In this seminar, I will discuss several of the challenges one faces when using quantum chemistry methods to treat negative molecular ions, and I will show how one can address these challenges. The species and phenomena that will be treated include dipole-bound anions, multiply charged anions, stabilization methods for treating metastable state energies and lifetimes, damage to DNA caused by electron attachment, and more.
Keywords: anions, quantum chemistry, metastable states, dipole-bound, DNA damage
References
[1] J. Simons, Molecular Anions, J. Phys. Chem. A 112, 6401-6511 (2008). This article offers a lot of information about the experimental and theoretical treatment of molecular anions although it is now a bit outdated.
[2] P. Skurski, M. Gutowski, and J. Simons, How to Choose a One-Electron Basis Set to Reliably Describe a Dipole-Bound Anion, Int. J. Quantum Chem., 80, 1024-1038 (2000).
[3] Iwona Anusiewicz, Piotr Skurski, and Jack Simons, Finding Valence Antibonding Levels while Avoiding Rydberg, Pseudo-continuum, and Dipole-Bound Orbitals, J. Am. Chem. Soc. (2022)
[4] https://hec.utah.edu/simons-group/anions/index.php. This web link offers an on-line version of much of the material contained in [1] but with a bit more detail.
[5] J. Simons, Resonance State Lifetimes from Stabilization Graphs, J. Chem. Phys., 75, 2465-2467 (1981). This article describes the simple method I discuss for estimating lifetimes.
[6] K. Gasperich, K. D. Jordan, and J. Simons, Strategy for Creating Rational Fraction Fits to Stabilization Graph Data on Metastable Electronic States, Chem. Phys. 515, 342-349 (2018). This reference discusses some of the more advanced methods for finding lifetimes of metastable states.
[7] J. Simons, Propensity Rules for Vibration-Induced Electron Detachment of Anions, J. Am. Chem. Soc., 103, 3971-3976 (1981). This paper shows how non-adiabatic couplings can induce electron ejection from anions and why these events have unusual selection rules.
