Geometries of various isomers optimized at the level. Selected bond lengths and bond angles are given in angstrom and degree, respectively. Geometric parameters of intermediate 15 are optimized at the level and are given in italics.
Geometries of various transition states on the singlet PES optimized at the level. Selected bond lengths and bond angles are given in angstrom and degree, respectively. Geometric parameters of TS10-15 and TS15- are optimized at the level and are given in italics.
Relative energies of various isomers (in kcal/mol) with respect to the most stable vinylacetylene structure.
Complete potential energy map of the reaction and other reactions on the singlet potential energy surface calculated at the G2M(RCC,MP2) level. Relative energies of various species are given in kcal/mol. The energies of 15, TS10-15, and TS15- given in italics are computed from their relative energies with respect to cyclobutadiene 10.
Potential energy diagram for the most important channels of the reaction.
Potential energy diagram for isomerization of various cyclic isomers and their dissociation to .
Calculated branching ratios for various reaction products as functions of the collision energy: (a) , (b) , and (c) .
Calculated and experimental heats of formation (in kcal/mol) of isomers and dissociation products.
Calculated branching ratios (%) of the and reactions at different collision energies.
Rate constants , steady-state relative concentrations of intermediates, and branching ratios of the and products calculated using the simplified kinetics scheme.
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