Torsional potential of 1,3-butadiene: ab initio calculations |
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| Authors: | J. c. SANCHO-GARCÍA A. J. PÉREZ-JIMÉNEZ J. M. PÉREZ-JORDÁ F. MOSCARDÓ |
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| Affiliation: | 1. Departmento de Química Física , Apartado 99, 03080, Alicante, Spain;2. Departmento de Física Aplicada , Universidad de Alicante , Apartado 99, 03080, Alicante, Spain;3. Departmento de Química Física , Apartado 99, 03080, Alicante, Spain |
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| Abstract: | Accurate torsional potentials and torsional barriers are derived for the 1,3-butadiene molecule using state-of-the-art coupled-cluster (CC) methods. The basis set effect, and the performance of different ab initio methodologies with respect to the CC calculations, have been carefully addressed. The CC results obtained here provide an excellent compromise between accuracy and computational cost, which can be extended to other systems. |
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