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The role of degenerate states in chemistry
Early Perspectives on Geometric Phase (M. S. Child).The Electronic Non-Adiabatic Coupling Term in Molecular Systems: A Theoretical Approach (By Michael Baer).Non-Adiabatic Effects in ChemicalExpand
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Theory of chemical reaction dynamics
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Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement
Abstract In this work some aspects of the atom-molecule interactions are extended to include electronic transitions. The main emphasis is directed towards the close relationship between the adiabaticExpand
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The time‐dependent Schrödinger equation: Application of absorbing boundary conditions
In this work the time‐dependent Schrodinger equation, which is solved by employing absorbing boundary conditions, is considered. To achieve this, a negative imaginary short‐range potential was addedExpand
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A time‐dependent wave packet approach to atom–diatom reactive collision probabilities: Theory and application to the H+H2 (J=0) system
This paper describes a new approach to the study of atom–diatom reactive collisions in three dimensions employing wave packets and the time‐dependent Schrodinger equation. The method uses aExpand
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ON THE LONGUET-HIGGINS PHASE AND ITS RELATION TO THE ELECTRONIC ADIABATIC-DIABATIC TRANSFORMATION ANGLE
In this Note a proof is provided that, within certain well defined approximations, the Longuet-Higgins phase [H. C. Longuet-Higgins, U. Opik, M. H. L. Pryce and R. A. Sack, Proc. R. Soc. London, Ser.Expand
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Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11
Abstract Equilibrium geometries of PF 5 (D 3h ), PF − 6 (O h ) and P 2 F − 11 (D 4d and D 4h ) were determined on the SCF level employing extended basis sets. Total energies of anions and theExpand
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The effect of a potential well in the quasi-asymptotic region of a potential energy surface on the dynamics of the F + H2 reaction
Abstract The effect of a potential well located in the quasi-asymptotic region of a potential energy surface for the F + H 2 reaction on the dynamics was investigated by carrying out quasi-classicalExpand
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The application of wave packets to reactive atom–diatom systems: A new approach
This work describes a new approach for the study of atom–diatom reactive collision employing the time‐dependent wave packet Schrodinger equation. The method makes use of the projection operatorExpand
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