The Reaction path in chemistry : current approaches and perspectives

An introduction to the nomenclature and usage of the reaction path concept D. Heidrich. From reaction path to reaction mechanism: Fundamental groups and symmetry rules P. G. Mezey. Loose definitions of reaction path X. Chapuisat. Role and treatment of zero eigenvalues of rotation in the Cartesian force constant matrix along the reaction path T. Iwai, A. Tachibana. The invariance of the reaction path description in any coordinate system W. Quapp. Second-order methods for the optimization of molecular potential energy surfaces T. Helgaker et al. Gradient extremals and their relation to the minimum energy path W. Quapp et al. Density functional theory - calculations of potential energy surfaces and reaction paths G. Seifert, K. Kruger. Using the reaction path concept to obtain rate constants from ab initio calculations A. D. Isaacson. Direct dynamics methods for the calculation of reaction rates D. G. Truhlar. Ab initio studies of reaction paths in excited- state hydrogen transfer processes A. L. Sobolewski, W. Domcke. Viewing the reaction path with the help of time-resolved femtosecond spectroscopy C. Meier, V. Engel. Index.