Rovibrational structures in floppy triatomics: distributed gaussian functions treatment for the Ne2H- system

The Journal of Physical Chemistry. a
I BaccarelliP Villarreal

Abstract

The full sequence of the bound states for a very floppy triatomic complex, Ne2H- in its ground electronic state, are initially computed for the rotationless situation and employing a variational approach that expands the total nuclear wave function over a large set of symmetry-adapted, distributed Gaussian functions and employs accurate atom-atom potential energy data. The results are tested for numerical convergence, compared with the behavior of both its diatomic fragments, Ne2 and NeH-, and further compared with the results for the Ne3 case. The computational analysis is extended to the production of the rotational constants for the very nonclassical ground state vibrational configuration by making use of the previous findings. The method is shown to provide us with several illuminating details on the nanoscopic internal dynamics of this very weakly bound quantum aggregate.

References

Jul 21, 2004·The Journal of Chemical Physics·F SebastianelliF A Gianturco
Apr 20, 2005·The Journal of Chemical Physics·I BaccarelliP Villarreal
Apr 26, 2005·The Journal of Chemical Physics·I BaccarelliP Villarreal

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Citations

Apr 25, 2009·The Journal of Chemical Physics·M Márquez-MijaresJ Rubayo-Soneira

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