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Ab initio study on the reaction of Y+ + NH3 → Y+ NH + H2

✍ Scribed by Song Ye; Shushan Dai

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
392 KB
Volume
59
Category
Article
ISSN
0020-7608

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✦ Synopsis

The reaction Y + + NH, + Y'NH + H, was theoretically investigated by ab initio MO methods. Two possible pathways (1-1 H, loss and 1-2 H, loss) on the singlet potential energy surface and reaction mechanism were examined and discussed. The singlet and triplet PESs of this reaction system were compared to confirm the correctness of spin conservation concepts.

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