We present an overview of the current status of transition-state theory and its generalizations. We emphasize (i) recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, (ii) progress in the theory and application of transition-state theory to condensed-phase reactions, and (iii) insight into the relation of transition-state theory to accurate quantum dynamics and tests of its accuracy via comparisons with both experimental and other theoretical dynamical approximations.

Current status of transition-state theory

Ranging from the physics of elementary particles to the structure of viruses, the subject matter of this book stresses the importance of optical activity and chirality in modern science and will be of interest to a wide range of scientists. Using classical and quantum methods with a strong emphasis on symmetry principles, the volume develops the theory of varied optical activity and related phenomena from the perspective of molecular scattering of polarized light. First Edition Hb (1983): 0-521-24602-4

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Molecular Light Scattering and Optical Activity

In recent years our research group has made a systematic effort to study the validity of transition state theory (TST). We have found that the conventional theory is sometimes remarkably accurate, but in many other cases it leads to large errors. Fortunately we have found that a much more reliable theory that has many of the advantages of conventional TST can also be formulated, and it can be applied to practical problems with an effort that is much closer to that required for conventional transition state theory than to that required for quantal dynamics calculations. The two most important features in the improved approach to transition state theory state theory are the variational determination of the transition state and the incorporation of tunneling contributions by multidimensional semiclassical approximations. 13 refs.

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Variational Transition State Theory

Vibrational analysis of the n-paraffins—II

Infrared reflection-absorption spectroscopy of adsorbed molecules

Vibrational spectra and assignment of acetone, ααα acetone-d3 and acetone-d6

An algorithm for the systematic calculation of Urey‐Bradley force constants has been programed for a digital computer (the Datatron 204). The secular equation is set up and solved in internal coordinates, the potential energy being transformed from Urey‐Bradley space to internal‐coordinate space by a matrix Z. This same matrix is also used to transform the Jacobian of λ with respect to the force constants from internal‐coordinate to Urey‐Bradley space, thereby allowing the direct determination of Urey‐Bradley force constants. A method is described whereby the Z matrix and Wilson's G matrix may be set up by the computer from the geometrical parameters of the molecule.

Transferability of Urey‐Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer

An algorithm for the calculation of anharmonic potential constants from the observed vibrational energy levels and rotational constants has been set up. Values have been obtained for the cubic and quartic force constants in the most general valence anharmonic potential for carbon dioxide.

John Overend

Papers

Vibrational spectra and assignment of acetone, ααα acetone-d3 and acetone-d6

Transferability of Urey‐Bradley Force Constants. I. Calculation of Force Constants on a Digital Computer

Least‐Squares Adjustment of Anharmonic Potential Constants: Application to 12CO2 and 13CO2

A method for measuring infrared reflection—Absorption spectra of molecules adsorbed on low-area surfaces at monolayer and submonolayer concentrations

Infrared spectrum of carbon monoxide on a platinum electrode in acidic solution