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Heat of formation of the CF2++ dication: a theoretical estimate

✍ Scribed by Jan Hrušák; Zdenek Herman; Nadja Sändig; Wolfram Koch

Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
66 KB
Volume
201
Category
Article
ISSN
1387-3806

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✦ Synopsis

Relative energies and ionization potentials of neutral and ionic fragments of CF 4 were calculated using the coupled cluster single double (triple)/correlation consistent triple zeta basis set ab initio method. The individual values were compared with available experimental and theoretical data to assess the accuracy of this approach for these particular systems. In addition, reaction enthalpies for possible fragmentation reactions were calculated. Maximum errors found were in the order of 5 kcal/mol (0.2 eV). The estimation of the heat of formation of the CF 2 ϩϩ dication, derived from the calculations based on four different reactions, is 687 Ϯ 5 kcal/mol (29.8 Ϯ 0.2 eV). This value is considerably smaller than the one which follows from the appearance potential measurements (732 Ϯ 7 kcal/mol). (Int J Mass Spectrom 201 (2000) 269 -275) © 2000 Elsevier Science B.V.

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