Publication Abstracts

Chapman et al. 1983

Chapman, S., M. Dupuis, and S. Green, 1983: Theoretical three-dimensional potential-energy surface for the reaction of Be with HF. Chem. Phys., 78, 93-105, doi:10.1016/0301-0104(83)87010-4.

The three-dimensional potential-energy surface for reaction of Be and HF has been computed and fit with an analytic form. Several hundred points on the surface were obtained from a two-configuration MC SCF function using a DZ GTO basis set. Comparisons with much larger calculations at a smalle rnumber of points suggest that this level of approximation gives a good qualitative and probably a reasonable quantitative description. The present surface is in good accord with a previous collinear surface (although the barrier is significantly higher in the present work) and also with a recently published valence-bond calculation. The surface is found to be quite insensitive to orientation for angles of approach between collinear and perpendicular: the minimum-energy path is not collinear. An analytic fit to the surface has been obtained. The general features are reproduced by a three-structure effective hamiltonian which is motivated by valence-bond-like ideas and which accurately reproduces the asymptotic diatomic limits. In the region of strong interaction this model is augmented by a damped fourth-order polynomial in the internuclear separations. Despite the complexity of this fitting function, it provides only a fair quantitative representation.

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BibTeX Citation

@article{ch00010g,
  author={Chapman, S. and Dupuis, M. and Green, S.},
  title={Theoretical three-dimensional potential-energy surface for the reaction of Be with HF},
  year={1983},
  journal={Chem. Phys.},
  volume={78},
  pages={93--105},
  doi={10.1016/0301-0104(83)87010-4},
}

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RIS Citation

TY  - JOUR
ID  - ch00010g
AU  - Chapman, S.
AU  - Dupuis, M.
AU  - Green, S.
PY  - 1983
TI  - Theoretical three-dimensional potential-energy surface for the reaction of Be with HF
JA  - Chem. Phys.
VL  - 78
SP  - 93
EP  - 105
DO  - 10.1016/0301-0104(83)87010-4
ER  -

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