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The atomization energy and proton affinity of NH3. An ab initio calibration study

✍ Scribed by Jan M.L. Martin; Timothy J. Lee

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
564 KB
Volume
258
Category
Article
ISSN
0009-2614

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✦ Synopsis

The total atomization energy and proton affinity of NH3 have been subjected to an extensive convergence study involving basis sets of up to spdfgh quality. Our best extrapolated ~ Do = 276.5 kcal/mol lies only 0.2 kcal/mol below the experimental value. Our recommended value for PA298, 203.9-t-0.3 kcal/mol, is in excellent agreement with the most recent experimental value but has a smaller error margin. It is found that augmented basis sets are desirable when determining proton affinities using the empirical correction for further basis set expansion proposed in J. Chem. Phys. 97 (1992) 5012.

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