Theoretical investigation of Li and Be atom complexes with H/sub 2/O
The structures, energetics, and vibrational frequencies of the Li--OH/sub 2/ and Be--OH/sub 2/ complexes have been examined by ab initio molecular orbital methods including the effects of electron correlation by Moller--Plesset perturbation theory. Previous studies, at the Hartree--Fock level, indicated the existence of only a very weak van der Waals-type complex between Be and H/sub 2/O, while the Li--OH/sub 2/ complex was strongly bound (10--11 kcal/mol) at this level. In contrast, we find that, when correlation effects are included, the Be interaction with H/sub 2/O is quite similar to that of Li with H/sub 2/O. The Be--OH/sub 2/ complex is predicted to be nonplanar and significantly bound with a short Be--O distance of 1.736 A and a dissociation energy of 5.53 kcal/mol. The Li--OH/sub 2/ complex at the correlation energy level is nonplanar with a Li--O bond distance of 1.90 A and a dissociation energy of 13.77 kcal/mol. Calculated shifts in the vibrational frequencies of H/sub 2/O in Li--OH/sub 2/ at the correlated level are in good agreement with the experimental values, whereas Hartree--Fock level frequency shifts are in disagreement.
- Research Organization:
- Chemical Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 5886699
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:9; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALINE EARTH METAL COMPLEXES
BERYLLIUM COMPLEXES
COMPLEXES
CORRELATIONS
DISSOCIATION ENERGY
ELECTRON CORRELATION
ENERGY
ENERGY LEVELS
EXCITED STATES
HYDROGEN COMPOUNDS
LITHIUM COMPLEXES
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
OXYGEN COMPOUNDS
VIBRATIONAL STATES
WATER