H 2 + in a lattice of cavities: Ammonia-like splitting of the lowest level

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• 作者：K. A. Sveshnikov ; A. V. Tolokonnikov
• 关键词：confinement of atomic systems ; boundary condition of third kind ; Robin boundary condition ; Wigner ; Seitz cell ; two ; level system ; double ; well potential
• 刊名：Moscow University Physics Bulletin
• 出版年：2015
• 出版时间：May 2015
• 年：2015
• 卷：70
• 期：3
• 页码：181-189
• 全文大小：649 KB
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• 作者单位：K. A. Sveshnikov (1)
  A. V. Tolokonnikov (1)
  
  1. Department of Physics, Moscow State University, Moscow, 119991, Russia
  
• 刊物类别：Physics and Astronomy
• 刊物主题：Physics
  Mathematical and Computational Physics
  Russian Library of Science
  
• 出版者：Allerton Press, Inc. distributed exclusively by Springer Science+Business Media LLC
• ISSN：1934-8460

文摘

It is shown that reconstruction of the low-lying energy levels of the H 2 + ion under conditions of confinement in a given spatial volume is substantially more significant as compared to the confinement by simple potential barrier. Depending on the cavity parameters, the ground-state binding energy of H 2 + could be significantly greater than that of the free ion, while the behavior of the lowest molecular term 2Σ g + of the ion turns out to be quite different when considered as a function of the internuclear distance. In particular, two minima might occur in 2Σ g + , while the relationship between them could be sufficiently different depending on the cavity parameters, which is shown on the phase diagram that was obtained in the work. We studied the case of a “mexican hat-structure of the effective ion potential in detail. As a result, the lowest electronic level of ion splits into the ground state level and the first excited one, with difference between them being as small as ?0- eV. As in the NH3 molecule, in the last case the lowest level gives rise to an effective two-level system that is separated from the vibrational and rotational modes by a wide energy gap. More concretely, calculation using the Neumann conditions that actually reproduce the confinement on a lattice of similar cavities shows that the splitting of ?0- eV occurs for the linear sizes of the confinement area of the order of some aB and a shell potential magnitude of ~10 eV.