Non-born–oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system
Article first published online: 4 DEC 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 10, pages 1584–1590, 15 May 2013
How to Cite
Becerra, M., Posligua, V. and Ludeña, E. V. (2013), Non-born–oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system. Int. J. Quantum Chem., 113: 1584–1590. doi: 10.1002/qua.24368
- Issue published online: 2 APR 2013
- Article first published online: 4 DEC 2012
- Manuscript Accepted: 9 NOV 2012
- Manuscript Revised: 8 NOV 2012
- Manuscript Received: 9 OCT 2012
- one-particle density;
- molecular structure;
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. © 2012 Wiley Periodicals, Inc.