Abstract
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.
Original language | English |
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Pages (from-to) | 233-254 |
Number of pages | 22 |
Journal | Journal of Chemical Physics |
Volume | 71 |
Issue number | 1 |
Publication status | Published - 1979 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics