Theoretical investigations of the structures and binding energies of Be(sub n) and Mg(sub n) (n = 3-5) clusters
Technical Report
·
OSTI ID:6935053
Researchers determined the equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. Best estimates of the cluster binding energies are 24, 83 and 110 kcal/mole for Be3, Be4 and Be5; and 9, 31 and 41 kcal/mole for Mg3, Mg4 and Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters.
- Research Organization:
- National Aeronautics and Space Administration, Moffett Field, CA (USA). Ames Research Center
- OSTI ID:
- 6935053
- Report Number(s):
- N-90-16483; NASA-TM--101931; NAS--1.15:101931
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
BERYLLIUM
BINDING ENERGY
CONFIGURATION INTERACTION
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY-LEVEL TRANSITIONS
EXCITATION
FUNCTIONS
GEOMETRY
INFORMATION
MAGNESIUM
MATHEMATICS
METALS
NUMERICAL DATA
SELF-CONSISTENT FIELD
THEORETICAL DATA
WAVE FUNCTIONS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METALS
BERYLLIUM
BINDING ENERGY
CONFIGURATION INTERACTION
DATA
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY-LEVEL TRANSITIONS
EXCITATION
FUNCTIONS
GEOMETRY
INFORMATION
MAGNESIUM
MATHEMATICS
METALS
NUMERICAL DATA
SELF-CONSISTENT FIELD
THEORETICAL DATA
WAVE FUNCTIONS