English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In order to resolve a significant uncertainty in the heat of vaporization ofsilicon -- a fundamental parameter in gas-phase thermochemistry -- $\DeltaH^\circ_{f,0}$[Si(g)] has been determined from a thermochemical cycle involvingthe precisely known experimental heats of formation of SiF_4(g) and F(g) and abenchmark calculation of the total atomization energy (TAE_0) of SiF_4 usingcoupled-cluster methods. Basis sets up to $[8s7p6d4f2g1h]$ on Si and$[7s6p5d4f3g2h]$ on F have been employed, and extrapolations for residual basisset incompleteness applied. The contributions of inner-shell correlation (-0.08kcal/mol), scalar relativistic effects (-1.88 kcal/mol), atomic spin-orbitsplitting (-1.97 kcal/mol), and anharmonicity in the zero-point energy (+0.04kcal/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 0.38kcal/mol ($\Delta H^\circ_{f,298}$[Si(g)]=108.19 \pm 0.38 kcal/mol): betweenthe JANAF/CODATA value of 106.5 \pm 1.9 kcal/mol and the revised value proposedby 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 offormation of silicon compounds.Comment: J. Phys. Chem. A, submitted Feb 1, 199

A Definitive Heat of Vaporization of Silicon through Benchmark ab Initio Calculations on SiF4

A Definitive Heat of Vaporization of Silicon through Benchmark ab Initio Calculations on SiF₄