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- W1994769347 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 Møller–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." @default.
- W1994769347 created "2016-06-24" @default.
- W1994769347 creator A5004666113 @default.
- W1994769347 creator A5046520250 @default.
- W1994769347 creator A5049405270 @default.
- W1994769347 creator A5079937633 @default.
- W1994769347 date "2003-04-15" @default.
- W1994769347 modified "2023-10-08" @default.
- W1994769347 title "High level theoretical study of the structure and rotational barriers of trans-stilbene" @default.
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- W1994769347 doi "https://doi.org/10.1063/1.1563617" @default.
- W1994769347 hasPublicationYear "2003" @default.
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