Collisional S-Matrix for the Vibrational Dynamics of H+H2 by Quantum Computing

TL;DR

This paper presents a quantum computing algorithm and system to accurately compute the S matrix for vibrational state transitions in H2 during H collisions, validated through simulations and comparisons with classical methods.

Contribution

It introduces a novel quantum algorithm and circuit system for calculating the vibrational S matrix in molecular collisions, demonstrating accuracy and convergence.

Findings

Successfully applied to 100 eV collision energy

Results agree with classical Schrödinger equation solutions

Validated against literature data

Abstract

An algorithm and a system of quantum circuits is developed and applied to compute accurately the S matrix for the transitions between vibrational states of H2 for collisions with H. The algorithm was applied to 100 eV laboratory collision energy at a quantum circuit simulator. The effects of the discretized dissociative continuum to the transition cross sections are carefully studied and accuracy and convergence of the results with the chosen parameters of the algorithm and the collision system are verified by comparison with a solution of the time-dependent Schrodinger equation using the classical algorithm as well as comparison with a few results from the literature.