Please use this identifier to cite or link to this item: 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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