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Potential-energy surfaces, unimolecular processes and spectroscopy

Marcus, Rudolph A. (1988) Potential-energy surfaces, unimolecular processes and spectroscopy. Journal of the Chemical Society. Faraday Transactions. II, Molecular and Chemical Physics, 84 . pp. 1237-1246. ISSN 0300-9238. doi:10.1039/f29888401237.

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The present symposium brings together research in a number of fields: the quantum-chemical calculation of molecular potential-energy surfaces, rotational–vibrational spectroscopy, methods of calculating rotational–vibrational energy levels, unimolecular reactions and intramolecular dynamics. Several aspects of the work are discussed including some recent developments on rates and products' quantum state distributions for unimolecular dissociations having highly flexible transition states. The usefulness of having improved potential-energy surfaces, particularly the bonding and hindered rotational potentials in the dissociations, is noted. In various other studies in this symposium a better knowledge of the surfaces would be particularly helpful. New results on a semiclassical quantization method are also described.

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Marcus, Rudolph A.0000-0001-6547-1469
Additional Information:© 1988 Royal Society of Chemistry. Paper 8/00697K; Received 22nd February, 1988. It is a pleasure to acknowledge the support of this work by a grant from the National Science Foundation.
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ID Code:31822
Deposited By: Tony Diaz
Deposited On:05 Jun 2012 21:24
Last Modified:09 Nov 2021 20:01

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