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), Vol. 117:3; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
LITHIUM CHLORIDES
SOLVATION
LITHIUM FLUORIDES
SODIUM CHLORIDES
SODIUM FLUORIDES
BINDING ENERGY
DIATOMS
EXPERIMENTAL DATA
MOLECULAR STRUCTURE
SOLID CLUSTERS
SYMMETRY
ALGAE
ALKALI METAL COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
CHROMOPHYCOTA
DATA
ENERGY
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
INFORMATION
LITHIUM COMPOUNDS
LITHIUM HALIDES
NUMERICAL DATA
PLANTS
SODIUM COMPOUNDS
400100* - Analytical & Separations Chemistry
400201 - Chemical & Physicochemical Properties