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 |
|---|---|
| Pages (from-to) | 233-254 |
| Number of pages | 22 |
| Journal | Journal of Chemical Physics |
| Volume | 71 |
| Issue number | 1 |
| Publication status | Published - 1979 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
On the valence bond diatomics-in-molecules method. II. Application to the valence states of FH2 . / Faist, Michael B.; Muckerman, James.
In: Journal of Chemical Physics, Vol. 71, No. 1, 1979, p. 233-254.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - On the valence bond diatomics-in-molecules method. II. Application to the valence states of FH2
AU - Faist, Michael B.
AU - Muckerman, James
PY - 1979
Y1 - 1979
N2 - 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.
AB - 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.
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M3 - Article
AN - SCOPUS:0343513743
VL - 71
SP - 233
EP - 254
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -