Nonempirical calculations of the structure and stability of ALi/sub 2k/ lithium clusters of group-two elements
Nonempirical Hartree-Fock calculations of the geometric and relative energetic characteristics of linear ALi/sub 2/ molecules and square ALi/sub 4/ molecules, where A = Be, Mg, Ca, and Zn, have been performed. The results for BeLi/sup +/, BeLi/sup 2/, BeLi/sub 4/, and MgLi/sub 2/ have been refined with consideration of the electron correlation in the framework of the theory of self-consistent electron pairs (SCEP). It has been shown that the stability of ALi/sub 2k/ increases with increasing size of the cluster and that the energy of the singlet-triplet transitions does not exceed 0.5-1.5 eV in all cases. The interactions between the atoms in the clusters have a cooperative character: the overlapping Q(Li-Li) between the Li atoms is no less significant than the overlapping Q(A-Li) between the Li atoms and the central atom A.
- Research Organization:
- M.V. Lomonosov Moscow Institute of Fine Chemical Technology, USSR
- OSTI ID:
- 6367398
- Journal Information:
- Sov. J. Coordinat. Chem.; (United States), Vol. 12:5; Other Information: Translated from Koordinatsionnaya Khimiya; 12: No.5, 601-607(May 1986)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BERYLLIUM COMPOUNDS
ATOMIC MODELS
MOLECULAR MODELS
CALCIUM COMPOUNDS
LITHIUM COMPOUNDS
MAGNESIUM COMPOUNDS
ZINC COMPOUNDS
BINDING ENERGY
BOND LENGTHS
CHEMICAL BONDS
COMPUTERIZED SIMULATION
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
G CODES
GROUND STATES
H CODES
HARTREE-FOCK METHOD
M CODES
MOLECULAR STRUCTURE
OPTIMIZATION
S CODES
SELF-CONSISTENT FIELD
VALENCE
WAVE FUNCTIONS
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
COMPUTER CODES
CORRELATIONS
DIMENSIONS
ENERGY
ENERGY LEVELS
FUNCTIONS
LENGTH
MATHEMATICAL MODELS
SIMULATION
400201* - Chemical & Physicochemical Properties