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http://hdl.handle.net/1942/6977
Title: | Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies | Authors: | MARTIN, Jan Sundermann, A. Fast, P.L. Truhlar, D.G. |
Issue Date: | 2000 | Publisher: | AMER INST PHYSICS | Source: | Journal of chemical physics, 113(4). p. 1348-1358 | 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. | Keywords: | 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 | Document URI: | http://hdl.handle.net/1942/6977 | ISI #: | 000088144000004 | Category: | A1 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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