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http://hdl.handle.net/1942/6977
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DC Field | Value | Language |
---|---|---|
dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | Sundermann, A. | - |
dc.contributor.author | Fast, P.L. | - |
dc.contributor.author | Truhlar, D.G. | - |
dc.date.accessioned | 2007-12-20T16:11:57Z | - |
dc.date.available | 2007-12-20T16:11:57Z | - |
dc.date.issued | 2000 | - |
dc.identifier.citation | Journal of chemical physics, 113(4). p. 1348-1358 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/1942/6977 | - |
dc.description.abstract | Core correlation and scalar relativistic contributions to the atomization energy of 120 first- and second-row molecules have been determined using coupled cluster and averaged coupled-pair functional methods and the MTsmall core correlation basis set. These results are used to parametrize an improved version of a previously proposed bond order scheme for estimating contributions to atomization energies. The resulting model, which requires negligible computational effort, reproduces the computed core correlation contributions with 88%-94% average accuracy (depending on the type of molecule), and the scalar relativistic contribution with 82%-89% accuracy. This permits high-accuracy thermochemical calculations at greatly reduced computational cost. | - |
dc.language.iso | en | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject.other | BASIS-SET CONVERGENCE; SMALL POLYATOMIC-MOLECULES; ANHARMONIC-FORCE FIELD; GAUSSIAN-BASIS SETS; AB-INITIO; FIRST-ROW; POLARIZATION FUNCTIONS; HARMONIC FREQUENCIES; 2ND-ROW COMPOUNDS; BINDING-ENERGIES | - |
dc.title | Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 1358 | - |
dc.identifier.issue | 4 | - |
dc.identifier.spage | 1348 | - |
dc.identifier.volume | 113 | - |
local.bibliographicCitation.jcat | A1 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.isi | 000088144000004 | - |
item.accessRights | Closed Access | - |
item.fulltext | No Fulltext | - |
item.fullcitation | MARTIN, Jan; Sundermann, A.; Fast, P.L. & Truhlar, D.G. (2000) Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies. In: Journal of chemical physics, 113(4). p. 1348-1358. | - |
item.contributor | MARTIN, Jan | - |
item.contributor | Sundermann, A. | - |
item.contributor | Fast, P.L. | - |
item.contributor | Truhlar, D.G. | - |
Appears in Collections: | Research publications |
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