Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4

Details Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4 Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4

1999-06-21

arxiv.org/abs/physics/9906037v1

Molecular Physics 97, 945-953 (1999)

Physics

Chemical Physics

Mol. Phys., in press

Scientific paper

10.1080/002689799163172

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.

Affiliated with

Also associated with

No associations

Rating

Accurate ab initio anharmonic force field and heat of formation for silane, SiH_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 Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Accurate ab initio anharmonic force field and heat of formation for silane, SiH_4 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-395433