Chemical Physics Letters, Vol.367, No.1-2, 207-213, 2003
Classification of reaction pathways via momentum-space and quantum molecular similarity measures
For four rearrangement reactions, we evaluate (i) values of the moments of momentum (-2 less than or equal to n less than or equal to + 1) for reactants, products and transition states (ii) position-space similarity indices between reactants, products and transition states using wavefunctions generated from both Hartree-Fock and density-functional theory (B3LYP). Both the momentum-space expectation values and the similarity measures can be used to distinguish Hammond and anti-Hammond behaviour. In position-space, two new parameters, delta and phi, are introduced to quantify the position and character of the transition state relative to the reactants and products. (C) 2002 Elsevier Science B.V. All rights reserved.