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Volume 117, Issue 12, 22 September 2002
117(2002); http://dx.doi.org/10.1063/1.1507118View Description Hide Description
The isomerization of acetylene to vinylidene is examined theoretically in full dimensionality using a recent global potential energy surface. Eigenfunctions and eigenvalues of the exact Hamiltonian, for zero total angular momentum, are obtained using a series of truncation/recoupling procedures that begins with the eigenfunctions of a three degree-of-freedom Hamiltonian for the angular motion. By examining expectation values of the eigenfunctions a number of states are definitely identified with vinylidenelike characteristics.