Ab initio anharmonic force field and equilibrium structure of vinyl bromide |
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Authors: | N Zvereva-Loëte J Demaison HD Rudolph |
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Institution: | a Laboratoire de Physique des Lasers, Atomes, et Molécules, UMR CNRS 8523, Université de Lille I, F-59655 Villeneuve d’Ascq Cédex, France b Department of Chemistry, University of Ulm, D-89069 Ulm, Germany |
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Abstract: | The quadratic, cubic, and semi-diagonal quartic force field of vinyl bromide has been calculated at the MP2 level of theory employing a basis set of triple-ζ quality including a relativistic pseudopotential on bromine. A semi-experimental equilibrium structure has been derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. This structure is in excellent agreement with the ab initio structure calculated at the CCSD(T) level of theory using a basis set of quadruple-ζ quality and an offset correction. The experimental mass-dependent rm structures are also determined and their accuracy is discussed. |
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Keywords: | Anharmonic force field Ab initio Equilibrium structure Vinyl bromide Microwave Infrared |
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