AI Article Synopsis
- The two-dimensional electron-nuclear Schrödinger equation with soft-core Coulomb potentials is essential for modeling diatomic molecules, especially in processes involving bound and continuum states.
- The authors propose using the Ehrenfest approach to simplify the treatment of nuclear motion while keeping electronic motion solved through quantum propagation on a grid.
- Results from a one-dimensional analysis of hydrogen show that the Ehrenfest method provides strong agreement with quantum dynamics, highlighting its potential for handling multiple nuclear coordinates efficiently.
Article Abstract
The two-dimensional electron-nuclear Schrödinger equation using soft-core Coulomb potentials has been a cornerstone for modeling and predicting the behavior of one-active-electron diatomic molecules, particularly for processes where both bound and continuum states are important. The model, however, is computationally expensive to extend to more electron or nuclear coordinates. Here we propose use of the Ehrenfest approach to treat the nuclear motion, while the electronic motion is still solved by quantum propagation on a grid. In this work, we present results for a one-dimensional treatment of H, where the quantum and semiclassical dynamics can be directly compared, showing remarkably good agreement for a variety of situations. The advantage of the Ehrenfest approach is that it can be easily extended to treat as many nuclear degrees of freedom as needed.
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| http://dx.doi.org/10.1021/acs.jpca.9b05214 | DOI Listing |
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