Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6645
Title: Accurate ab initio anharmonic force field and heat of formation for silane
Authors: MARTIN, Jan
Balbridge, K.K.
Lee, T.J.
Issue Date: 1999
Publisher: TAYLOR & FRANCIS LTD
Source: Molecular physics, 97(8). p. 945-953
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 (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 TAE0 = 303:80 0:18 kcal mol- 1, which includes an anharmonic zero-point energy (19.59 kcal mol- 1), inner-shell correlation (-0.36 kcal mol-1), scalar relativistic corrections (-0.70 kcal mol- 1) and atomic spin-orbit corrections (- 0.43 kcal mol- 1). In combination with the recently revised H f 0[Si(g)], we obtain H f ;0[SiH4(g)] = 9:9 0:4 kcal mol- 1 in between the two established experimental values.
Keywords: BASIS-SET CONVERGENCE; CHEMICAL-VAPOR-DEPOSITION; CORRELATED MOLECULAR CALCULATIONS; VANVLECK PERTURBATION-THEORY; TOTAL ATOMIZATION ENERGIES; SMALL POLYATOMIC-MOLECULES; COUPLED-CLUSTER THEORY; GAUSSIAN-BASIS SETS; VIBRATIONAL FREQUENCIES; WAVE-FUNCTIONS
Document URI: http://hdl.handle.net/1942/6645
DOI: 10.1080/002689799163172
ISI #: 000083477000003
Type: Journal Contribution
Appears in Collections:Research publications

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