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Measured and calculated double-ionization energies of 2-haloethanols

โœ Scribed by M. Seakins; W. J. Griffiths; F. M. Harris; S. R. Andrews; D. E. Parry

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
361 KB
Volume
28
Category
Article
ISSN
1076-5174

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โœฆ Synopsis

Doublecharge-transfer spectroscopy was used to measure the double-ionization energies of the 2-haloethanols FCH,CH,OH, CICH,CH,OH, BrCH,CH,OH and ICH,CH,OH; the values obtained were 30.1 _+ 0.5, 28.1 f 0.5, 27.6 & 0.5 and 26.9 f 0.5 eV, respectively. In addition, the energies were calculated using ab iniiio methods and the GAUSSIAN 90 program package. The measured and calculated values for FCH,CH,OH are in agreement, but for the three other molecules the calculated values are significantly lower than those measured. The discrepancies in the calculations are due mainly to the underestimation of correlation energies by the appropriate MP2 method, which becomes progressively worse with increasing number of electrons in the system.

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