The multiconfiguration electron nuclear dynamics (MCEND) method is a fully quantum method for the treatment of coupled electron-nuclear dynamics. The effects of the coupled motion on several diatomics, H2, HeH+, LiH, BeH+, Li2, and N2, are demonstrated. In the MCEND method, the motions of electrons and nuclei are treated simultaneously. No prior construction of potential energy surfaces for the dynamics is necessary, and no assumption of the separability of electronic and nuclear motion (Born-Oppenheimer approximation) is made. Using MCEND, ground-state and time dependent properties including equilibrium bond lengths, dipole moments, as well as electronic, vibrational, and high-harmonic spectra are obtained. The electronic and nuclear degrees of freedom (DOF) are coupled to each other, allowing a direct transfer of energy from one DOF to the other. The effect of the coupled motion on the computed spectra is discussed, as the excitation of an electronic wave packet leads to a time-dependent potential that drives the nuclei from their equilibrium position.

Quantum electron-nuclear dynamics for small diatomic molecules utilizing the multiconfigurational electron nuclear dynamics method

ACS Spring Meeting 2021

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