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On the theory of the Stark shifts of the rotational–vibrational levels of the hydrogen molecule and its isotopes produced by a point charge. I: H 2 , D 2 , and T 2

✍ Scribed by Poll, J. D.; Hunt, J. L.

Book ID
118148044
Publisher
NRC Research Press
Year
1985
Tongue
English
Weight
381 KB
Volume
63
Category
Article
ISSN
0008-4204

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Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenatesElectronic supplementary information (ESI) available: Supplementary Table A: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational CONSTS (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by H atom from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table B: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational constants (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by CH3 group from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table C: Number of minima on the one-dimensional rotational potential energy surface and the relative energies (in kcal mol?1) of minima together with the total barrier height (in kcal mol?1) for rotation around the specified bond at the HF/6-31G(d?) level. See http://www.rsc.org/suppdata/cp/b3/b307050f/
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Eleventh Symposium (International) on Combustion. Published by the Combustion Institute, 1967. 1200 pp. $42.00. Fifth Symposium on Naval Hydrodynamics: Ship Motions and Drag Reduction. Office of Naval Research, 1964. 1170 pp. $7.25. Quantum Field Theory and Hydrodynamics . Edited by D. V. S KOBEL'TSYN . Consultants Bureau, Plenum Publishing Corporation, 1967. 283 pp. $7.50. Heat and Mass Transfer in Process Metallurgy . Edited by A. W. D. Hills. Published by The Institution of Mining and Metallurgy, 1967. 252 pp. £3. Atmospheric Turbulence and Radio-wave Propagation . Edited by A. M. Y AGLOM and V. I. T ATARSKY . Publishing House Nauka, 1967. 374 pp. 2.25 roubles.
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