Abstract
Based on the exact solutions for a non-Born-Oppenheimer (nBO) Hooke-Coulomb model for a four-particle system (J. Chem. Phys. 2005, 123, 024102), we present here nBO nuclear and electron one-particle densities for this system. We examine the effect on the topology of the one-particle densities that arises from the selection of different reference points for the densities. In addition, we analyze the behavior of these densities as a function of the mass ratio between light and heavy particles. We conclude from these results that molecular structure is not univocally related to the topology of the one-particle densities in a nBO regime.
| Original language | English |
|---|---|
| Pages (from-to) | 1584-1590 |
| Number of pages | 7 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 113 |
| Issue number | 10 |
| DOIs | |
| State | Published - 15 May 2013 |
Keywords
- molecular structure
- non-Born-Oppenheimer
- one-particle density
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