Predicting the Proton Affinities of H 2 O and NH 3
β Scribed by Peterson, Kirk A.; Xantheas, Sotiris S.; Dixon, David A.; Dunning, Thom H.
- Book ID
- 126249989
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 57 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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Cluster ion stabilities were measured by pulsed, high-pressure mass spectrometry. Enthalpies for the reactions H,O+.( n -1)HzO + HzO + M -H,O+.nH20 + M were measured as -33.0, -21.0, and -16.0 kcal/mol for n = I , 2, and 3, respectively, in good agreement w i t h values obtained by Kebarle and co-wo
The proton affinities of H$iO-, H&OH, H,SiOSiH9, and H$iOAlHF are predicted from ab initio molecular orbital theory using the recently developed GAUSSIAN-l (GI ) theory for computing accurate molecular energies. The calculated proton affmities (PA,,) are 356.0, 177.4, 179.0, and 302.4 kcal/mol, resp