Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/6645
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | Balbridge, K.K. | - |
dc.contributor.author | Lee, T.J. | - |
dc.date.accessioned | 2007-12-20T16:09:28Z | - |
dc.date.available | 2007-12-20T16:09:28Z | - |
dc.date.issued | 1999 | - |
dc.identifier.citation | Molecular physics, 97(8). p. 945-953 | - |
dc.identifier.issn | 0026-8976 | - |
dc.identifier.uri | http://hdl.handle.net/1942/6645 | - |
dc.description.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. | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.subject.other | 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 | - |
dc.title | Accurate ab initio anharmonic force field and heat of formation for silane | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 953 | - |
dc.identifier.issue | 8 | - |
dc.identifier.spage | 945 | - |
dc.identifier.volume | 97 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1080/002689799163172 | - |
dc.identifier.isi | 000083477000003 | - |
item.fulltext | No Fulltext | - |
item.fullcitation | MARTIN, Jan; Balbridge, K.K. & Lee, T.J. (1999) Accurate ab initio anharmonic force field and heat of formation for silane. In: Molecular physics, 97(8). p. 945-953. | - |
item.contributor | MARTIN, Jan | - |
item.contributor | Balbridge, K.K. | - |
item.contributor | Lee, T.J. | - |
item.accessRights | Closed Access | - |
Appears in Collections: | Research publications |
WEB OF SCIENCETM
Citations
30
checked on Mar 21, 2024
Page view(s)
88
checked on Nov 7, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.