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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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