Publication Abstracts

Huo and Brown 1999

Huo, W.M., and D. Brown, 1999: Finite-element Z-matrix method: Application to electron-molecule collisions. Phys. Rev. A, 60, 295-305, doi:10.1103/PhysRevA.60.295.

The Z-matrix formulation of Brown and Light [J. Chem. Phys. 101, 3723 (1994)], based on a Kohn variational principle for a general class of finite-range scattering functionals, is applied to electron-molecule collisions employing a mixed base of Gaussians and finite-element interpolation polynomials (times spherical harmonics). The local nature of the finite elements is particualrly well suited for finite-range calculations, and all integrals involved are energy independent. The implementation of the method is designed to make use of sophisticated target functions. Numerical examples for both elastic collision of H and inelastic collision of H2 illustrate the applicability of this approach. The results are compared with data obtained using other theoretical methods as well as experimental data.

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BibTeX Citation

@article{hu01000b,
  author={Huo, W. M. and Brown, D.},
  title={Finite-element Z-matrix method: Application to electron-molecule collisions},
  year={1999},
  journal={Phys. Rev. A},
  volume={60},
  pages={295--305},
  doi={10.1103/PhysRevA.60.295},
}

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RIS Citation

TY  - JOUR
ID  - hu01000b
AU  - Huo, W. M.
AU  - Brown, D.
PY  - 1999
TI  - Finite-element Z-matrix method: Application to electron-molecule collisions
JA  - Phys. Rev. A
VL  - 60
SP  - 295
EP  - 305
DO  - 10.1103/PhysRevA.60.295
ER  -

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