dorsal/arxiv
View SchemaAccurate ab initio anharmonic force field and heat of formation for silane, SiH_4
| Authors | Jan M. L. Martin, Kim K. Baldridge, Timothy J. Lee |
|---|---|
| Categories | |
| ArXiv ID | physics/9906037 |
| URL | https://arxiv.org/abs/physics/9906037 |
| DOI | 10.1080/002689799163172 |
| Journal | Molecular Physics 97, 945-953 (1999) |
Abstract
From large basis set coupled cluster calculations and a minor empirical adjustment, an anharmonic force field for silane has been derived that is consistently of spectroscopic quality ($\pm 1 cm^{-1}$ on vibrational fundamentals) for all isotopomers of silane studied. Inner-shell polarization functions have an appreciable effect on computed properties and even on anharmonic corrections. From large basis set coupled cluster calculations and extrapolations to the infinite-basis set limit, we obtain TAE_0=303.80 \pm 0.18 kcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol), inner-shell correlation (-0.36 kcal/mol), scalar relativistic corrections (-0.70 kcal/mol), and atomic spin-orbit corrections (-0.43 kcal/mol). In combination with the recently revised \HVSI{0}, we obtain $\Delta H^{\circ}_{f,0}[SiH_4(g)]=9.9 \pm 0.4 kcal/mol$, in between the two established experimental values.
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"abstract": "From large basis set coupled cluster calculations and a minor empirical\nadjustment, an anharmonic force field for silane has been derived that is\nconsistently of spectroscopic quality ($\\pm 1 cm^{-1}$ on vibrational\nfundamentals) for all isotopomers of silane studied. Inner-shell polarization\nfunctions have an appreciable effect on computed properties and even on\nanharmonic corrections. From large basis set coupled cluster calculations and\nextrapolations to the infinite-basis set limit, we obtain TAE_0=303.80 \\pm 0.18\nkcal/mol, which includes an anharmonic zero-point energy (19.59 kcal/mol),\ninner-shell correlation (-0.36 kcal/mol), scalar relativistic corrections\n(-0.70 kcal/mol), and atomic spin-orbit corrections (-0.43 kcal/mol). In\ncombination with the recently revised \\HVSI{0}, we obtain $\\Delta\nH^{\\circ}_{f,0}[SiH_4(g)]=9.9 \\pm 0.4 kcal/mol$, in between the two established\nexperimental values.",
"arxiv_id": "physics/9906037",
"authors": [
"Jan M. L. Martin",
"Kim K. Baldridge",
"Timothy J. Lee"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1080/002689799163172",
"journal_ref": "Molecular Physics 97, 945-953 (1999)",
"title": "Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4",
"url": "https://arxiv.org/abs/physics/9906037"
},
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