Abstract
The reaction path concept is nowadays widely employed for the qualitative characterization of chemical reaction dynamics, see [1–3] for reviews. The availability of analytic energy gradients in ab initio calculations, in particular at the self-consistentfield (SCF) and second-order Moller- Plesset (MP2) levels, has allowed the systematic determination of reaction paths even for relatively large polyatomic systems [2]. Nearly all of these applications have been concerned with the potential-energy (PE) surface of the electronic ground state.
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