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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4724

Title: Ab initio total atomization energies of small molecules: towards the basis set limit
Authors: MARTIN, Jan
Issue Date: 1996
Citation: Chemical physics letters, 259(5-6). p. 669-678
Abstract: Abstract Total atomization energies (TAEs) of about a dozen small polyatomic molecules have been calculated at the CCSD(T) level using correlation consistent basis sets of up to [7s6p5d4f3g2h] quality, and including core correlation. Single bond energies are close to convergence with such basis sets: for multiple bonds, extrapolation remains mandatory. ‘Augmented’ basis sets specifically designed d for anions yield improved atomization energies for highly polar molecules. An extrapolation of the form A + B/(l +1/2)4 + C/(l + 1/2)6, with l the maximum angular momentum in the basis set, is found to yield TAEc accurate, on average, to 0.5 kcal/mol using at most [sdpfg] basis sets. Using [spdfgh] basis sets and a small additivity correction for triple bonds, this can be reduced to 0.2 kcal/mol.
URI: http://hdl.handle.net/1942/4724
DOI: 10.1016/0009-2614(96)00898-6
Type: Journal Contribution
Appears in Collections: Research publications

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