Berlin 2001 – wissenschaftliches Programm

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MO: Molekülphysik

MO 7: Posters Wednesday: Theory: Structure and Dynamics

MO 7.5: Poster

Mittwoch, 4. April 2001, 12:30–15:00, AT3

Electron collision with CF₂ using the R-matrix method — •Iryna Rozum and Jonathan Tennyson — Department Physics and Astronomy,University College London,Gower Street,London,WC1E 6BT,UK

This work is dedicated to studying the electron collision with radical CF₂ using the UK molecular R-matrix codes[1]. The CF₂ target is represented using a CAS-CI wavefunction and a 6-311G Gaussian basis set. The calculations are performed at an equilibrium geometry and are concentrated on obtaining an elastic cross-section and excitation cross-section for the seven low-lying excited states [2].

The obtained values of singlet-triplet splitting and the dipole moments are in good agreement with experiments and theoretical valus calculated earlier [3,4]. Many of the properties which are studyed in this work have not yet been determined experimentally and theoretically.

References

[1] J.Tennyson and L.A.Morgan. Phil. Trans. R. Soc. Lond., 357 (1999) 1161

[2] Z.-L.Zai. J. Phys. Chemistry, 97 (1993) 8399

[3] N.Russo and M.Toscano. J. Chem. Physics, 97 (1992) 5031

[4] V.M.Garsia and O.Castell and R.Caballol. J. of Molec.Physics, 87 (1996) 1395