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AB initio SCF LCAO MO Calculations on styrene |
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| Authors: | Jan E Almlöf P Ulf Isacsson P Johan Mjöberg Wiktor M Ralowski |
| Institution: | Institute of Theoretical Physics, University of Stockholm, S-113 46 Stockholm, Sweden;Division of Physical Chemistry, The Royal Institute of Technology, S-100 44 Stockholm 70, Sweden |
| Abstract: | Minimal basis set ab initio SCF LCAO MO calculations with gaussian-type have been performed for different conformations of the styrene molecule. The computations show the molecule to be planar and the rotational barrier of the vinyl group is estimated to 3.9 kcal/mole. |
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