Ab initio properties of electronic states of Be sub 69
Journal Article
·
· Journal of Physical Chemistry; (United States)
- Ohio State Univ., Columbus (USA)
- Stevens Institute of Technology, Hoboken, NJ (USA)
- Lawrence Livermore National Laboratory, CA (USA)
Results of ab initio Hartree-Fock calculations are presented for the nine-coordination-shell cluster Be{sub 69}. Binding energy, ionization potential, electrical field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments of charge, and Mulliken populations are reported for several electronic states. Properties centered at the innermost Be atoms exhibit convergence toward bulk Be metal values.
- OSTI ID:
- 5481864
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 94:20; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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