Document Server@UHasselt >
Research >
Research publications >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6828

Title: The atomization energy and proton affinity of NH3. An ab initio calibration study
Authors: MARTIN, Jan
Lee, T.J.
Issue Date: 1996
Publisher: Elsevier Science B.V.
Citation: Chemical physics letters, 258(1-2). p. 136-143
Abstract: Abstract 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 Σ D0 = 276.5 kcal/mol lies only 0.2 kcal/mol below the experimental value. Our recommended value for PA298, 203.9±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.
URI: http://hdl.handle.net/1942/6828
DOI: 10.1016/0009-2614(96)00658-6
Type: Journal Contribution
Appears in Collections: Research publications

Files in This Item:

There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.