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Double π–π stacking dynamics of benzene trimer cation: direct ab initio molecular dynamics (AIMD) study

✍ Scribed by Tachikawa, Hiroto


Book ID
120460448
Publisher
Springer
Year
2013
Tongue
English
Weight
890 KB
Volume
132
Category
Article
ISSN
1432-2234

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## Abstract The reaction of C~2~(A^3^Π~__u__~) with CH~4~ has been investigated over a wide temperature range 200–3,000 K by direct ab initio dynamics method at the BMC‐CCSD//BB1K/6‐311+G(2d,2p) level of theory. The optimized geometries and frequencies of the stationary points are calculated at the