Structure reaction paths

Because of its unique structure and bonding characteristics, cyclopropanone has been the subject of a number of theoretical calculations carried out to various levels of approximation These have dealt with the structure reaction paths and rearrangements of this strained cyclic ketone ... 

ELECTRONIC STRUCTURE, REACTION PATHS AND DYNAMICS 409 the PES as a Taylor series like that of Eq. (2.1) ... 

Solving Eqs. [4] and [5] is the task of theoretical chemistry. Electronic structure methods capable of solving the electronic problem have progressed enormously during the past 40 years and standardized computational models have emerged. John Pople received the Nobel Prize for Chemistry in 1998 for being one of the pioneers of this evolution. Solution of the electronic part of the Hamiltonian provides structures, reaction paths and transition... 

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