Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
114 (2001), S. 5472-5481
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Statistical thermodynamics and quantum chemistry are combined to evaluate the temperature dependence of heat capacities Cp and entropies S for metal halides. Density functional calculations are used to supply the structural data and vibrational frequencies. The accuracy of these data is established by comparison with experimental data. It is shown that they provide a reliable basis for the calculation of Cp and S. Discrepancies between calculated values and experimental literature values can mainly be attributed to vibrational anharmonicities and contributions from excited electronic states. It is demonstrated that quantum chemical calculations can provide a powerful tool for systems where experimental data are not available. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1351879
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