ISSN:
0030-493X
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Double-charge-transfer spectroscopy was used to measure the double-ionization energies of the 2-haloethanols FCH2CH2OH, ClCH2CH2OH, BrCH2CH2OH and ICH2CH2OH; the values obtained were 30.1 ± 0.5, 28.1 ± 0.5, 27.6 ± 0.5 and 26.9 ± 0.5 eV, respectively. In addition, the energies were calculated using ab initio methods and the GAUSSIAN 90 program package. The measured and calculated values for FCH2CH2OH 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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/oms.1210281027
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