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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/5954

Title: The heat of atomization of sulfur trioxide, SO3 a benchmark for computational thermochemistry
Authors: MARTIN, Jan
Issue Date: 1999
Citation: Chemical physics letters, 310(3-4). p. 271-276
Abstract: Calibration ab initio (direct coupled-cluster) calculations including basis set extrapolation, relativistic effects, inner-shell correlation, and an anharmonic zero-point energy predict the total atomization energy at 0 K of SO, to be 335.96 (observed 335.92 +/- 0.19) kcal/mol. Inner polarization functions make large (40 kcal/mol with spd, 10 kcal/mol with spdfg basis sets) contributions to the SCF part of the binding energy. The molecule presents an unusual hurdle for less computationally intensive theoretical thermochemistry methods and is proposed as a benchmark for them. A slight modification of Weizmann-1 (W1) theory is proposed that appears to improve performance significantly for second-row compounds.(C) 1999 Elsevier Science B.V. All rights reserved.
URI: http://hdl.handle.net/1942/5954
ISI #: 000082452600007
ISSN: 0009-2614
Type: Journal Contribution
Appears in Collections: Research publications

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