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Seong J, Rohrbacher A, Li ZR, et al. Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results. J Chem Phys. 2004;120(16):7456-63doi: 10.1063/1.1665271.
Seong, J., Rohrbacher, A., Li, Z. R., Janda, K. C., Tao, F. M., Spiegelman, F., & Halberstadt, N. (2004). Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results. The Journal of chemical physics, 120(16), 7456-63. https://doi.org/10.1063/1.1665271
Seong, Jeonghee, et al. "Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results." The Journal of chemical physics vol. 120,16 (2004): 7456-63. doi: https://doi.org/10.1063/1.1665271
Seong J, Rohrbacher A, Li ZR, Janda KC, Tao FM, Spiegelman F, Halberstadt N. Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results. J Chem Phys. 2004 Apr 22;120(16):7456-63. doi: 10.1063/1.1665271. PMID: 15267656.
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J Chem Phys. 2004 Apr 22;120(16):7456-63. doi: 10.1063/1.1665271.

Potential energy surfaces for HenNe+ ions: ab initio and diatomics-in-molecule results.

The Journal of chemical physics

Jeonghee Seong, Andreas Rohrbacher, Zhi Ru Li, Kenneth C Janda, Fu-Ming Tao, Fernand Spiegelman, Nadine Halberstadt

Affiliations

  1. Department of Chemistry and Institute of Surface and Interface Science, University of California at Irvine, Irvine, California 92697-2025, USA.

PMID: 15267656 DOI: 10.1063/1.1665271

Abstract

The potential energy surface of He2Ne+ has been reinvestigated using a combination of ab initio and diatomics-in-molecule (DIM) calculations. In contrast to the reports of two recent studies the ion is found to have an asymmetric linear He-Ne-He structure, with no barrier to formation from the separated atoms on the ground-state surface. The He-Ne+ bond lengths at the potential minimum are 1.51 and 1.81 A, and the total bonding energy is 0.717 eV. Comparing the He2Ne+ energy to that of HeNe+, the bonding energy for the second helium atom is 0.06 eV, about 10% of that of the first He atom. The saddle point between the two equivalent minima is a symmetric structure, 0.0074 eV above the potential minimum. A symmetric geometry becomes the overall potential minimum if the 2s hole on the Ne is excluded from the reference states of a multireference configuration interaction calculation. A DIM potential was created for the HenNe+ family of ions. The DIM potential is consistent with the asymmetric He2Ne+ ion serving as a core; it predicts a slightly more asymmetric geometry than the ab initio results. Additional helium atoms form five-membered rings around the bonds of the core ion to fill the first shell and then add to the ends of the cluster. The asymmetric core ion and the highly compact structure help to account for the lack of apparent shell structure in the mass spectrometry of HenNe+ clusters. Finally, we recommend that the value De=0.63+/-0.04 eV be adopted for the ground state of HeNe+.

(c) 2004 American Institute of Physics

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