Titlebook: Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules; Antonio Laganà Book 1989 Kluwer Academic Publishers 198

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Calculation and Characterization of Reaction Valleys for Chemical Reactions, written a program, STEEP, which computes reaction paths (.) for chemical reactions and characterizes the reaction valley centered on the .. This approach requires that only a swath of the potential surface be determined, a computationally tractable problem even for many-atom systems. We report . re

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An Ab Initio Study on the Coordination of Formaldehyde, Carbon Dioxide, Dinitrogen, and Related Mol.. - .), . = ..; Fe(PH.).(N.), .(..).(.), . = .., ...., ....; to investigate the nature and the energetics of the interaction between the metal and the unsaturated ligand. The results allow a complete description of the electronic structure of the model compounds: the bonding between the metallic fr

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Kinetic Paths from the Hyperspherical Perspective: , Potential Energy Surface for the ,(,,) + ,, Relations within the hyperspherical coordinate framework. The example is given of the reaction .(..) + .. → . + ., for which . (valley bottoms and ridge) as a function of the kinetic radius are computed at the Complete Active Space SCF level. Along the kinetic paths energies are refined using extensiv

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Quantum Dynamics of Small Systems using Discrete Variable Representations,ultidimensional systems is easy to evaluate and sparse in the DVR. Methods of solution of the time dependent Schrödinger equation in the DVR are presented. A highly efficient method of solution of the time independent Schrödinger equation for many eigenvalues and eigenvectors is presented which is b

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