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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Vibrational and Rotational Transitions of Hydrogen Bonded Complexes from Theory and Experiment, equilibrium structures, vibrational frequencies and interconversions. Particular reference is made to the hydrogen fluoride dimer where . calculations and experiment have been able to provide spectroscopic parameters to high accuracy.

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Conference proceedings 1985 achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre­ tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not a

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l progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre­ tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not a978-94-010-8917-3978-94-009-5474-8

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Dynamics Calculations Based on , Potential Energy Surfaces,ated for systems on which no experiments have been performed. An even more dramatic example is the ability of theory to provide opacity functions, which are transition probabilities as functions of impact parameter. These functions are absolutely unattainable experimentally.

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Theoretical Dissociation Energies for Ionic Molecules,lating the electrons on both the anion and the metal is discussed..The theoretical dissociation energies (D.) are critically compared with the literature to rule out disparate experimental values. The theoretical studies combined with the experimental literature allow us to recommend D. values that

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Quantum Chemistry Beyond the Algebraic Approximation with Gaussian Geminals,er energies for He, Be, H. and LiH have been obtained, essentially matching previous accurate atomic results, and superseding decisively diatomic results. Coupled-pair results with the GTG basis obtained at the second-order level match other accurate Be and LiH results, and are far superior for He a

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From Exact to Approximate Solutionsated for systems on which no experiments have been performed. An even more dramatic example is the ability of theory to provide opacity functions, which are transition probabilities as functions of impact parameter. These functions are absolutely unattainable experimentally.