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Calculation of the potential surfaces of the H2— D2exchange reaction in the gas phase and on the surface of metals (nickel and copper) by a semiempirical SCF LCAO MO CI method

✍ Scribed by I. I. Zakharov; V. D. Sutula

Book ID
112363647
Publisher
Springer
Year
1975
Tongue
English
Weight
658 KB
Volume
9
Category
Article
ISSN
0040-5760

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📜 SIMILAR VOLUMES

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/
✍ Sumathi, R.; Green, Jr., William H. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 345 KB