QUANTUM ELECTRON-NUCLEAR DYNAMICS

A time-dependent approach to molecular dynamics involving both electrons and nuclei is formulated to study the interaction between electronic structure and nuclear geometry during electron transfer. The formulation uses the time-dependent variational principle to obtain a Hamiltonian system of first-order ordinary differential equations for wave function parameters from the Schrödinger equation. The formulation is applied to a two-level electron model with nuclei treated quantum mechanically by means of Gaussian wave packets, and coupled to the electronic states via a suitable potential. The effect of the nuclear widths on the potentials allowing for the possibility of electron tunneling in the electron transfer process is analyzed and compared with the case where the nuclei are treated classically. © 1990.