Potential Energy Surface of Cooperative Proton Tunneling in the C2H+ 3 Cation |
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| Authors: | Irgibaeva I S |
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| Institution: | (1) Institute of Problems of Chemical Physics, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russian Federation |
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| Abstract: | The nine-dimensional potential energy surface for proton tunneling in the nonrigid C2H+
3 cation was constructed from quantum-chemical data MP4SDQ(T)/6-311++G(3df,3pd)] on the equilibrium geometry, energy, frequencies, and eigenvectors of the normal vibrations at the stationary points and transition states using the theory of isodynamic symmetry groups along the tunneling path. |
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| Keywords: | potential energy surface protonated acetylene proton transfer nonrigid molecule |
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