Related Experiment Video
Updated: Dec 1, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Quantum algorithm for simulating molecular vibrational excitations
Soran Jahangiri1, Juan Miguel Arrazola, Nicolás Quesada
1Xanadu, Toronto, ON M5G 2C8, Canada. soran@xanadu.ai.
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.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
Molecular Spectroscopy: Absorption and Emission
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
UV–Vis Spectroscopy: Molecular Electronic Transitions
The Quantum-Mechanical Model of an Atom
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...