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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
