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A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4 | | Jan M.L. Martin
; Peter R. Taylor
; | | Date: |
19 Feb 1999 | | Journal: | J. Phys. Chem. A 103, 4427-4431 (1999) | | Subject: | Chemical Physics | physics.chem-ph | | Abstract: | In order to resolve a significant uncertainty in the heat of vaporization of silicon -- a fundamental parameter in gas-phase thermochemistry -- $Delta H^circ_{f,0}$[Si(g)] has been determined from a thermochemical cycle involving the precisely known experimental heats of formation of SiF_4(g) and F(g) and a benchmark calculation of the total atomization energy (TAE_0) of SiF_4 using coupled-cluster methods. Basis sets up to $[8s7p6d4f2g1h]$ on Si and $[7s6p5d4f3g2h]$ on F have been employed, and extrapolations for residual basis set incompleteness applied. The contributions of inner-shell correlation (-0.08 kcal/mol), scalar relativistic effects (-1.88 kcal/mol), atomic spin-orbit splitting (-1.97 kcal/mol), and anharmonicity in the zero-point energy (+0.04 kcal/mol) have all been explicitly accounted for. Our benchmark TAE_0=565.89 pm 0.22 kcal/mol leads to $Delta H^circ_{f,0}$[Si(g)]=107.15 pm 0.38 kcal/mol ($Delta H^circ_{f,298}$[Si(g)]=108.19 pm 0.38 kcal/mol): between the JANAF/CODATA value of 106.5 pm 1.9 kcal/mol and the revised value proposed by Grev and Schaefer [J. Chem. Phys. 97, 8389 (1992}], 108.1 pm 0.5 kcal/mol. The revision will be relevant for future computational studies on heats of formation of silicon compounds. | | Source: | arXiv, physics/9902054 | | Services: | Forum | Review | PDF | Favorites | |
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