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The Theory of Chemical Reaction Dynamics
Recent Quantum Scattering Calculations on the H + H2 Reaction and its Isotopic Counterparts.- Reaction Path Models for Polyatomic Reaction Dynamics From Transition State Theory to Path Integrals.-Expand
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The Water Dipole Moment in Water Clusters
The average dipole moment of a water molecule in the condensed phase is enhanced by around 40 percent relative to that of an isolated monomer. This enhancement results from the large polarizationExpand
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Defining the hydrogen bond: An account (IUPAC Technical Report)
The term “hydrogen bond” has been used in the literature for nearly a century now. While its importance has been realized by physicists, chemists, biologists, and material scientists, there has beenExpand
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Potential optimized discrete variable representation
Abstract A new discrete variable representation (DVR) is proposed where the eigenstates of one-dimensional reference Hamiltonians are used to obtain the DVR localized basis functions. The method isExpand
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Quantum scattering calculations on chemical reactions.
This review discusses recent quantum scattering calculations on bimolecular chemical reactions in the gas phase. This theory provides detailed and accurate predictions on the dynamics and kinetics ofExpand
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Characterization of a cage form of the water hexamer
WATER has been studied more extensively than any other liquid, yet its microscopic properties remain poorly understood. The difficulty in obtaining a rigorous molecular-scale description of waterExpand
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Definition of the Hydrogen Bond
Department of Inorganic and Physical Chemistry, Indian Institute of 8 Science, Bangalore. 560012, India; Solid State and Structural 9 Chemistry Unit, Indian Institute of Science, Bangalore. 560012,Expand
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Formation of molecular hydrogen on a graphite surface via an Eley–Rideal mechanism
Abstract The associative desorption of hydrogen atoms on graphite via an Eley–Rideal mechanism is studied theoretically. Time-independent quantum reactive scattering calculations are performed on aExpand
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Calculations of rate constants for ion-molecule reactions using a combined capture and centrifugal sudden approximation
Rate constant calculations are reported for the gas-phase reactions of HCN with H-, D- and H+ 3 ions. The technique used in the computations involves a combination of adiabatic capture andExpand
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The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction.
We present a three-dimensional quantum scattering model to treat reactions of the type H + C2H6 --> H2 + C2H5. The model allows the torsional and the stretching degrees of freedom to be treatedExpand
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