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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/12832

Title: Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets
Authors: Monten, Ruben
DELEUZE, Michael
Issue Date: 2011
Citation: MOLECULAR PHYSICS, 109(19), p. 2317-2339
Abstract: The static dipole polarizabilities of Ne, CO, N(2), F(2), HF, H(2)O, HCN, and C(2)H(2) (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C(2)H(4) (ethylene) and C(2)H(6) (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.
Notes: [Monten, R; Hajgato, B; Deleuze, MS] Hasselt Univ, B-3590 Diepenbeek, Belgium. michael.deleuze@uhasselt.be
URI: http://hdl.handle.net/1942/12832
DOI: 10.1080/00268976.2011.579580
ISI #: 000296570100002
ISSN: 0026-8976
Category: A1
Type: Journal Contribution
Validation: ecoom, 2012
Appears in Collections: Research publications

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