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|Title: ||Accurate ab initio anharmonic force field and heat of formation for silane|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1999|
|Publisher: ||TAYLOR & FRANCIS LTD|
|Citation: ||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.|
|ISI #: ||000083477000003|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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