The bending dynamics of acetylene

Title The bending dynamics of acetylene
Publication Type Journal Article
Year of Publication 1996
Authors McCoy AB, Sibert EL
Journal Journal of Chemical Physics
Volume 105
Pagination 459-468
Date Published Jul
ISBN Number 0021-9606
Accession Number WOS:A1996UV31000011
Abstract The dynamics and spectroscopy of (J=0) acetylene bending degrees of freedom are investigated using a reduced dimensional Hamiltonian. This Hamiltonian is obtained by applying an adiabatic approximation to average the vibrational Hamiltonian over the ground state in the three stretch coordinates. Within this approximation, an effective bend force field is obtained by adjusting force constants in the adiabatic potential to improve agreement between experimental and theoretical eigenvalues. With minor modification, a global bend force field is determined that qualitatively describes the vinylidene vibrations and quantitatively describes the acetylene vibrations. This surface is compared to the results of a recent ab initio calculation. A dispersed fluorescence spectrum out of the excited (A) over tilde state, calculated from this model, is found to agree well with results of a recent experimental study. (C) 1996 American Institute of Physics.
Short Title J. Chem. Phys.
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