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Ab initio quantum mechanical calculation of the reaction probability for the reaction

✍ Scribed by Farahani, Pooria; Lundberg, Marcus; Karlsson, Hans O.


Book ID
122513269
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
575 KB
Volume
425
Category
Article
ISSN
0301-0104

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Ab initio SCF Hartree-Fcck calculations were cxried out on the reaction of triplet state beryllium atoms with methane using uniform quality SG basis sets extended with polarization functions. The hydrogen abstraction reaction to give BeH(\*z) + CH~<\*~) is computed to be exothermic by 2.6 kcal/moIe