Explicit methods are given for setting up the matrices involved in the projector approach of the preceding paper to the diatomics-in-molecules (DIM) method for obtaining potential energy surfaces. Application is made to the 14 spin-orbit surfaces of the FH2 system produced from the consideration of only the valence electrons on the atoms and "ionic-covalent" coupling in the HF diatomic fragment. This FH2 example contains an illustration of each type of complication one could encounter in the use of the DIM method as a semiempirical technique. Plots of the ground state spin-orbit FH2 surface are given along C∞, " abstraction", C2v, Cs, and C∞v, "exchange" cuts, as well as reactant to product correlation energy diagrams produced from vertical cuts along minimum energy pathways of these symmetries. Comparison is made to existing information whenever possible.
|Number of pages||22|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1979|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics