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The evaporation thermodynamics of lithium iodide. Mass spectrometric and ab initio studies

✍ Scribed by L. Bencze; A. Lesar; A. Popovic

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 289 KB
Volume: 12
Category: Article
ISSN: 0951-4198
DOI: 10.1002/(sici)1097-0231(19980731)12:14<917::aid-rcm256>3.0.co;2-9

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✦ Synopsis

The vaporization of LiI was investigated in the range between 583 and 726 K by Knudsen effusion mass spectrometry (KEMS). The ionization or the appearance energies (IE or AE) of all kinds of ions formed from the equilibrium vapour over solid lithium iodide were determined using Vogt and Pascual's deconvolution method. For the determination of vapour pressure two methods, viz. mass-loss Knudsen effusion and Knudsen effusion mass spectrometry were applied. The mean natural logarithms of the equilibrium vapour pressures (in Pa) of monomer and all kinds of oligomers, that can be detected using KEMS, as a function of temperature, can be expressed as follows: ln p LiI À22240 AE 450aT 28X03 AE 0X66 between 583 and 723 K ln p Li 2 I 2 g À21940 AE 390aT 28X46 AE 0X60 between 583 and 726 K ln p Li 3 I 3 g À27300 AE 660aT 31X5 AE 1X1 between 643 and 726 K ln p Li 4 I 4 g À24820 AE 540aT 25X65 AE 0X66 between 668 and 726 K

The molecular structure and the harmonic vibrational frequencies of (LiI) n species (n = 1,2,3,4) were predicted using ab initio molecular orbital methods. Both the bond dissociation energies and the enthalpy changes of dissociation of (LiI) n oligomers were evaluated and compared with the measured enthalpy change data. Using the calculated geometry and the vibration frequencies, the thermodynamic functions of (LiI) n could be calculated, making it possible to compare the second and third law thermodynamic data.

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