Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 125; no. 9; pp. 1827 - 1836
• Main Authors: Gao, Qi, Nakamura, Hajime, Gujarati, Tanvi P, Jones, Gavin O, Rice, Julia E, Wood, Stephen P, Pistoia, Marco, Garcia, Jeannette M, Yamamoto, Naoki
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 11.03.2021
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters

Quantum chemistry studies of biradical systems are challenging due to the required multiconfigurational nature of the wavefunction. In this work, Variational Quantum Eigensolver (VQE) is used to compute the energy profile for the lithium superoxide dimer rearrangement, involving biradical species, o...