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

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...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-03, Vol.125 (9), p.1827-1836
Hauptverfasser:	Gao, Qi, Nakamura, Hajime, Gujarati, Tanvi P, Jones, Gavin O, Rice, Julia E, Wood, Stephen P, Pistoia, Marco, Garcia, Jeannette M, Yamamoto, Naoki
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
Online-Zugang:	Volltext
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