A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4

Details A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4 A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4

1999-02-19

arxiv.org/abs/physics/9902054v1

J. Phys. Chem. A 103, 4427-4431 (1999)

Physics

Chemical Physics

J. Phys. Chem. A, submitted Feb 1, 1999

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A definitive heat of vaporization of silicon through benchmark ab initio calculations on SiF_4 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-81392