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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

✍ Scribed by Mathew, Kiran; Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.; Hennig, Richard G.


Book ID
121847842
Publisher
American Institute of Physics
Year
2014
Tongue
English
Weight
817 KB
Volume
140
Category
Article
ISSN
0021-9606

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MNDO molecular orbital calculations have been employed to investigate limited reaction pathways and potential energy surfaces for a series of S , 2 reactions. Model calculations for X-+ CH,X ( X = H, F, OH, OCH,, and CN) indicate that the MNDO method gives qualitative agreement with ab initio studie