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Calculations of Vibrational Energy Relaxation Rates of C−H,D,T Stretching Modes on Hydrogen-, Deuterium-, and Tritium-Terminated H,D,T/C(111)1×1 Diamond Surfaces

✍ Scribed by Sun, Ying-Chieh; Chen, Jiunn-Ming

Book ID
126253566
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
166 KB
Volume
101
Category
Article
ISSN
0022-3654

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Oxygenate, oxyalkyl and alkoxycarbonyl t
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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Fluidisation . Edited by J. R. G RACE and J. M. M ATSEN . Plenum Press, 1980. 605 pp. $69.50. Flow and Transport in Porous Media . Edited by A. V ERRUIJT and F. B. J. B ARENDS . Balkama, 1981. 232 pp. Ecohydrodynamics . Edited by J. C. J. N IHOUL . Elsevier, 1981. 359 pp. $58.50. Fluid Mechanics in Energy Conversion . Edited by J OHN D AVID B UCKMASTER . SIAM, Philadelphia, 1980. 315 pp. $28.50. Prediction methods for turbulent flows . Edited by W. K OLLMANN . Hemisphere Publishing Corp. (a von Karman Institute Book), 1980. 486 pp. Multiphase transport, Volume 1 - Fundamentals, Reactor Safety, Applications . Edited by T. V EZIROGLU . Hemisphere Publishing Corp., 1980. 580 pp. Fluid Flow through Porous Macromolecular Systems . By F. W. W IEGEL . Springer, 1980. 102 pp. DM18. Annual Review of Fluid Mechanics . Volume 13. Edited by M. VAN D YKE , J. V. W EYAUSEN and J. L. L UMLEY . Annual Reviews Inc., 1981. 530 pp. $17.50. Non-Homogeneous Media and Vibration Theory . By E. S ANCHEZ -P ALENCIA . Springer, 1980. 398 pp. DM41. Practical Hydraulics, 2nd Edition . By A. L. S IMON . Wiley, 1981. 403 pp. £12.95. Shear Flow in Surface-Oriented Coordinates , 266 pp., $40.00, DM72. By E. H. H IRSCHEL and W. M ORDULLA . Freidr. Vieweg & Sohn, Wiesbaden, 1981. Photographic reproduction from camera-ready copy; paperback. SSPA-ITTC Workshop on Ship Boundary Layers 1980, Proceedings . 264 pp. Edited by L. L ARSSON . Swedish Maritime Research Centre publication, Goteborg, 1981. Photographic reproduction from camera-ready copy; paperback.
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