dorsal/arxiv
View SchemaThe heat of atomization of sulfur trioxide, SO$_3$ - a benchmark for computational thermochemistry
| Authors | Jan M. L. Martin |
|---|---|
| Categories | |
| ArXiv ID | physics/9907007 |
| URL | https://arxiv.org/abs/physics/9907007 |
| DOI | 10.1016/S0009-2614(99)00749-6 |
| Journal | Chemical Physics Letters 310, 271-276 (1999) |
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$_3$ to be 335.96 (observed 335.92$\pm$0.19) kcal/mol. Inner polarization functions make very 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 significantly improve performance for second-row compounds.
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"abstract": "Calibration ab initio (direct coupled cluster) calculations including basis\nset extrapolation, relativistic effects, inner-shell correlation, and an\nanharmonic zero-point energy, predict the total atomization energy at 0 K of\nSO$_3$ to be 335.96 (observed 335.92$\\pm$0.19) kcal/mol. Inner polarization\nfunctions make very large (40 kcal/mol with $spd$, 10 kcal/mol with $spdfg$\nbasis sets) contributions to the SCF part of the binding energy. The molecule\npresents an unusual hurdle for less computationally intensive theoretical\nthermochemistry methods and is proposed as a benchmark for them. A slight\nmodification of Weizmann-1 (W1) theory is proposed that appears to\nsignificantly improve performance for second-row compounds.",
"arxiv_id": "physics/9907007",
"authors": [
"Jan M. L. Martin"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1016/S0009-2614(99)00749-6",
"journal_ref": "Chemical Physics Letters 310, 271-276 (1999)",
"title": "The heat of atomization of sulfur trioxide, SO$_3$ - a benchmark for computational thermochemistry",
"url": "https://arxiv.org/abs/physics/9907007"
},
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