| Abstract
| - Ab initio and density functional theory (DFT) calculations have been used to study the isomerization processin the C−cyanophosphaethyne (NCCP) system. Minima and transition states have been optimized at theB3LYP/6-311G(2d) level, and single-point energies have been determined at the CCSD(T)/6-311G(2d) level.The lowest energy isomer is found to be the N⋮CC⋮P isomer with C∞v symmetry. The optimized geometry,rotational constant, and dipole moment are in good agreement with experiment. The heat of formation(ΔH°f,298.15K) of N⋮CC⋮P has been computed to be 87.1 kcal/mol using an isodesmic reaction with G3theory.
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