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Author(s):   Zou, S.; Bowman, J.M.
Title:   Reduced Dimensionality Quantum Calculations of Acetylene <-> Vinylidene Isomerization
Journal:   J. Chem. Phys.
Volume:   116
Page(s):   6667 - 6673
Year:   2002
Reference type:   Journal article
Squib:   2002ZOU/BOW6667-6673

Reaction:   C2H2CH2=C
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Other theoretical
Comments:   The isomerization of acetylene to vinylidene was examined in four degrees of freedom using a fulldimensional potential. The double-well nature of the isomerization is observed clearly in these calculations and is exploited to divide the eigenfunctions into symmetric and antisymmetric groups. Franck?ondon factors between these molecular eigenstates and a model, ground state vibrational wave function for the vinylidene anion were calculated to simulate the photodetachment spectrum of the vinylidene anion.

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