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- W2255979892 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 FH/sub 2/ system produced from the consideration of only the valence electrons on the atoms and ''ionic--covalent'' coupling in the HF diatomic fragment. This FH/sub 2/ 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 FH/sub 2/ surface are given along C/sub infinityv/ ''abstraction'', C/sub 2v/, C/sub s/, and C/sub infinityv/ ''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." @default.
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- W2255979892 date "1979-07-01" @default.
- W2255979892 modified "2023-09-26" @default.
- W2255979892 title "Valence bond diatomics-in-molecules method. II. Application to the valence states of FH/sub 2/)/sup a/" @default.
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