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Title: High level theoretical study of the structure and rotational barriers of trans-stilbene
Authors: KWASNIEWSKI, Sergiusz
FRANCOIS, Jean-Pierre
DELEUZE, Michael
Issue Date: 2003
Citation: JOURNAL OF CHEMICAL PHYSICS, 118(17). p. 7823-7836
Abstract: The relative energies of stationary points on the potential energy surface of trans-stilbene have been accurately determined using Hartree-Fock, second and third-order Moller-Plesset (MP2, MP3), as well as Coupled Clusters theories with single and double excitations (CCSD), together with a perturbative estimate of connected triple excitations [CCSD(T)], in conjunction with basis sets of increasing size, containing up to 1130 basis functions. A focal point analysis has been carried out in order to determine how the energy differences and rotational barriers approach convergence, enabling extrapolation of the CCSD(T) results to a near-complete basis set. The investigated saddle points pertain to independent rotations of the phenyl rings about the single C-C bond, and to pedalling motions described by a twofold rotation of the central ethylene bond about the longitudinal axis of the molecule. The benchmark calculations presented in this study lead to the conclusion that, in the nonrelativistic limit and within the frozen core approximation, trans-stilbene in vacuum is a strictly planar molecule in its absolute energy minimum form, in sharp contrast with many previous theoretical studies. This point has been ultimately confirmed by an MP2 geometry optimization using the aug-cc-pVDZ basis set. At last, the energy of cis-stilbene relative to the trans-isomer is accurately evaluated.(C) 2003 American Institute of Physics.
Notes: Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.deleuze@luc.ac.be
URI: http://hdl.handle.net/1942/2241
DOI: 10.1063/1.1563617
ISI #: 000182276100013
ISSN: 0021-9606
Category: A1
Type: Journal Contribution
Validation: ecoom, 2004
Appears in Collections: Research publications

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