Issue 44, 2020

Quantum algorithm for simulating molecular vibrational excitations

Abstract

The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions. We discuss how a special-purpose quantum computer can be programmed with molecular data to optimize a vibronic process such that desired modes get excited during the transition. We investigate the effect of such excitations on selective bond dissociation in pyrrole and butane during photochemical and mechanochemical vibronic transitions. The results are discussed with respect to experimental observations and classical simulations. We also introduce quantum-inspired classical algorithms for simulating molecular vibrational excitations in special cases where only a limited number of modes are of interest.

Graphical abstract: Quantum algorithm for simulating molecular vibrational excitations

Article information

Article type
Paper
Submitted
05 Jul 2020
Accepted
21 Okt 2020
First published
26 Okt 2020

Phys. Chem. Chem. Phys., 2020,22, 25528-25537

Quantum algorithm for simulating molecular vibrational excitations

S. Jahangiri, J. M. Arrazola, N. Quesada and A. Delgado, Phys. Chem. Chem. Phys., 2020, 22, 25528 DOI: 10.1039/D0CP03593A

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