Titlebook: Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules; The State of the Art Rodney J. Bartlett Conference proceedin

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Supersonic Cluster Beams: An Alternative Approach to Surface Science,ence. The new approach involves the study of small, bare clusters in the high vacuum of a molecular beam apparatus in much the same way that the more conventional type of surface science uses perfect single crystals in an ultra high vacuum surface machine. In both cases the object of study is a high

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Theoretical Characterization of Chemical Reactions of Importance in the Oxidation of Hydrocarbons: ntary chemical reactions involved in the oxidation of hydrogen and simple hydrocarbon fuels, e.g., methane, acetylene, and formaldehyde. Hydrocarbon oxidation is a complex free radical chain reaction involving many highly reactive species whose chemistry is difficult to characterize in the laborator

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Dynamics Calculations Based on , Potential Energy Surfaces,nic structure calculations and the use of these surfaces for dynamics calculations. With accurate enough surfaces, these dynamics calculations may yield results that rival the accuracy attainable experimentally. When that is achieved one also benefits from the extra detail available in the theoretic

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Intermolecular Interactions Involving First Row Hydrides: Spectroscopic Studies of Complexes of HF,ion to the complexes of each of these hydrides with each other, the complexes with CO, CO., C.H., and C.H. are also examined. The studies of the complexes of NH. are complemented by recently obtained infrared-microwave double resonance results.

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Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment,plexes. However, what theory and experiment determine most directly are not precisely corresponding values, and so the differences are important in a detailed comparison. This point is considered here for certain of the primary questions that arise in studying weak complexes, such as bond strengths,

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Ab Initio Calculations of Radiative Transition Probabilities in Diatomic Molecules,o calculate electric dipole moment and electronic transition moment functions of diatomic molecules and molecular ions. From these data radiative transition probabilities and lifetimes have been evaluated. It is demonstrated that the results are strongly dependent on electron correlation effects. Us