ISSN:
1432-2234
Keywords:
Ice-I hlattice
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract An ice-I hlattice (O−O=0.286 nm) with small molecules placed interstitially and with some placed at lattice positions was investigated by the CNDO/2-MO technique. The interstitial molecules included H2, N2, O2, HF, CO2, H2O, NH3, CH4 and CH2O, whereas those involved in lattice substitution included HF, NH3 and H2O. From the calculations it is found that all interstitial and lattice substituted systems are stabler than the sum of the components, the enhanced stability depending on the system. Generally, lattice substituted systems are stabler than the corresponding interstitial models. Charges residing on the atomic positions reflect the amount of interaction with the matrix as well as indicating how the change in charge would facilitate other interactions with the solvent.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547913
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