1. Calculated molecular data for fusion plasmas
Jonathan Tennyson IAEA
Department of Physics and Astronomy
University College London June 2007
DC arcjet reactor used to grow diamond films at high rates; University of Bristol, UK

2. Overview No UK funding for molecular data for fusion plasmas
Spectroscopy of triterated H3+
R-matrix calculations of electron-molecule collisions

3. Ab initio vibrational band origins
O.L. Polyansky and J. Tennyson, J. Chem. Phys., 110, 5056 (1999).
mode Eobs / cm BO Vad v   nuc
 
  
 
 
n   0.020
n   0.050
n 
n  
n 
n   0.004
H3+
Repeat calculations for
T3+, T2H+, H2T+, T2D+, D2T+, HDT+ ?
H2D+
D2H+
5th “Solved Problem” in AMO quantum mechanics
Meilke et al, Phys. Rev. Lett. 91, (2003)

4. Electron impact ionisation of H3+
J D Gorfinkiel & J Tennyson, J Phys B, 37, L343 (2004)

5. Processes at low impact energies
Elastic scattering
AB + e AB + e
Rotational excitation
AB(N”) + e AB(N’) + e
Vibrational excitation
AB(v”=0) + e AB(v’) + e
Dissociative attachment / Dissociative recombination
AB + e A + B
Increasing Energy
Electronic excitation
AB + e AB* + e
Impact dissociation
AB + e A + B + e
Impact ionisation (e,2e)
AB + e AB+ + e + e

6. Polyatomic R-matrix method
(within the Fixed-Nuclei approximation)
Yk = A Si,j ai,j,k fiN hi,j + Sibj,k fjN+1
fiN= target states = CI target built from nuclear centred GTOs
fjN+1= L2 functions e-
hi,j = continuum orbitals =
GTOs centred on centre of mass (CM)
inner region
H H a
outer region

7. 26 low-lying electronic states of C2

9. C2-: 2Sg+
Find 3 bound states of
doublet symmetry

10. C2-: 4Pu
No bound states of
quartet symmetry

11. C2- resonance widths: low-lying resonances
G Halmova, JD Gorfinkel & J Tennyson J Phys B 39, 2849 (2006).

12. Continuum states of CO: e – CO+ resonance curves
K. Chakrabarti & J. Tennyson, J. Phys. B: At. Mol. Opt. Phys., 40, 2135 (2007)

13. Continuum states of CO: e – CO+ resonance curves

14. e – CO+: electronic excitation X 2S+  A 2P
K. Chakrabarti & J. Tennyson, J. Phys. B: At. Mol. Opt. Phys., 40, 2135 (2007)

15. Cryring storage ring: Rosen et al (1998)
e – CO+: electron impact dissociation
Merged beam: Mitchell & Hus (1985)
Cryring storage ring: Rosen et al (1998)
Theory: Chakrabarti & Tennyson (2007)

16. An expert system for running the UK molecular R-matrix codes

17. Electron impact excitation of HCN and HNC
H. Varambhia & J. Tennyson J. Phys. B: At. Mol. Opt. Phys.,
40, 1211 (2007).

18. Electron impact excitation of HCN and HNC
H. Varambhia & J. Tennyson J. Phys. B: At. Mol. Opt. Phys.,
40, 1211 (2007).

19. Electron -- Silane: Total cross sections
J. Tennyson, D.B. Brown, J.J. Munro, I. Rozum, H.N. Varambhia & N. Vinci, J. Phys. Conf. Series, (in press)

25. electron / positron scatterers
Hemal Varambhia
Jan Franz
James Munro
Rui Zhang
Chiara Piccarreta
Alex Harvey
Alex Harvey
Gabriela Halmova
electron / positron scatterers