Pronounced effect of microsolvation on diatomic alkali halides. Ab initio modeling of MX(H[sub 2]O)[sub n] (M = Li, Na; X = F, Cl; n = 1-3)
- Pacific Northwest Lab., Richland, WA (United States)
Ab initio cluster calculations are reported in which the diatomic alkali halide (MX) species LiF, LiCl, NaF, and NaCl are microsolvated with up to three water molecules. Second-order Moller-Plesset perturbation theory (MP2) was used in conjuction with correlation consistent basis sets: cc-pVDZ (Li, Na) and aug-cc-pVDZ (F, Cl, O, H). Cyclic structures, with C[sub 1], C[sub 2], and C[sub 3] symmetries respectively, were found for the addition of one, two, and three water molecules. Harmonic frequencies were determined for the one and two water clusters in order to verify that these are true minima. For the one water cluster, a local minima of C[sub 2[nu]] symmetry was also characterized, as well as the transition state between the two equivalent cyclic structures. The incremental binding energies for the successive addition of water molecules tend to be comparable within each species and very similar between different species as well. The incremental binding energies (in kcal/mol) for each species were determined. 22 refs., 7 figs., 4 tabs.
- DOE Contract Number:
- AC06-76RL01830; FG06-89ER75522
- OSTI ID:
- 6493274
- Journal Information:
- Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 117:3; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400100* -- Analytical & Separations Chemistry
400201 -- Chemical & Physicochemical Properties
ALGAE
ALKALI METAL COMPOUNDS
BINDING ENERGY
CHLORIDES
CHLORINE COMPOUNDS
CHROMOPHYCOTA
DATA
DIATOMS
ENERGY
EXPERIMENTAL DATA
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
INFORMATION
LITHIUM CHLORIDES
LITHIUM COMPOUNDS
LITHIUM FLUORIDES
LITHIUM HALIDES
MOLECULAR STRUCTURE
NUMERICAL DATA
PLANTS
SODIUM CHLORIDES
SODIUM COMPOUNDS
SODIUM FLUORIDES
SOLID CLUSTERS
SOLVATION
SYMMETRY