C-H BOND-DISSOCIATION OF ACETYLENE - LOCAL DENSITY FUNCTIONAL CALCULATIONS Academic Article uri icon

abstract

  • The CH bond dissociation energy of acetylene was computed by both ab initio approaches and density functional theory in a local density approximation (DFTLDA). Structures and energies for acetylene and its dissociation products (the ethynyl and hydrogen radicals) are presented and compared. Using directly computed HCCH and HCC energies and the exact H value, the DFTLDA calculations are found to yield CH dissociation energies ranging from 129 to 131 kcal/mol, in good agreement with recent experimental and the highest level theoretical results. The DFTLDA results show little dependence upon the computational procedure used to obtain geometries. Copyright 1992 John Wiley & Sons, Inc.

published proceedings

  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

author list (cited authors)

  • HABIBOLLAHZADEH, D., MURRAY, J. S., GRODZICKI, M., SEMINARIO, J. M., & POLITZER, P.

citation count

  • 8

complete list of authors

  • HABIBOLLAHZADEH, D||MURRAY, JS||GRODZICKI, M||SEMINARIO, JM||POLITZER, P

publication date

  • April 1992

publisher