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Ab Initio Calculations of the Reactions of Hydrogen with Methanol: A Comparison of the Role of Bond Distortions and Pauli Repulsions on the Intrinsic Barriers for Chemical Reactions

✍ Scribed by Blowers, Paul; Ford, Laura; Masel, Rich


Book ID
126062198
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
294 KB
Volume
102
Category
Article
ISSN
1089-5639

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Ab initioMO calculations on the aciditie
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The acidities, deprotonation energies, of water and methanol were calculated by the use of the ab initio self-consistent-field (SCF) molecular orbital (MO) method with electron correlation computed by the thirdorder Meller-Plesset perturbation method and configuration interaction with double excitat