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Molecular dynamics study of cyclohexane interconversion

✍ Scribed by Michael A. Wilson; David Chandler

Book ID
107942532
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
1020 KB
Volume
149
Category
Article
ISSN
0301-0104

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Ab initio molecular dynamics at the RHFr3-21G level have been ## Ž . performed to study interconversion pathways bond rotation and ring inversion of the protonated ␀-ionone Schiff base. Starting with different stationary points on the Born᎐Oppenheimer potential energy surface, the trajectories ar