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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4352

Title: Benchmark ab initio calculations of the total atomization energies of the first-row hydrides AHn (A = Li---F)
Authors: MARTIN, Jan
Issue Date: 1997
Publisher: Elsevier Science B.V.
Citation: Chemical physics letters, 273(1-2). p. 98-106
Abstract: Ab initio basis-set-limit total atomization energies ΣD0 have been calculated for the first-row hydrides and hydride radicals. Agreement to within about 0.1 kcal/mol with experiment is found for those species where experimental data of this accuracy are available. For the other species, the following new or revised ΣD0 values are proposed: BeH 47.7, BeH2 140.9 BH 81.5, BH2 160.8, BH3 264.6, CH2 179.9, NH 78.4, NH2 170.7, and OH 101.7 kcal/mol. These values are expected to be correct to 0.2 kcal/mol or better.
URI: http://hdl.handle.net/1942/4352
DOI: 10.1016/S0009-2614(97)00538-1
Type: Journal Contribution
Appears in Collections: Research publications

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