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Calculated molecular data for fusion plasmas

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. Overview.

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Calculated molecular data for fusion plasmas

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  1. Calculated molecular data for fusion plasmas Jonathan TennysonIAEA 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-1 BO +Vad vnuc 011 2521.409 0.11 0.24 +0.056 100 3178.290 1.30 0.40 +0.025 020 4778.350 0.00 0.50 +0.020 022 4998.045 0.30 0.64 +0.010 111 5554.155 1.40 0.50 0.000 n1 2992.505 1.46 0.36 0.020 n2 2205.869 0.47 0.25 0.050 n3 2335.449 +0.47 0.14 +0.090 n1 2736.981 1.04 0.28 +0.001 n2 1968.169 +0.58 0.11 +0.023 n3 2078.430 0.74 0.18 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, 063201 (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+eAB +e Impact ionisation (e,2e) AB+eAB++e + e Electronic excitation AB+eAB* +e Vibrational excitation AB(v”=0)+eAB(v’)+e Rotational excitation AB(N”)+eAB(N’)+e Dissociative attachment / Dissociative recombination AB+eA + B Impact dissociation AB+e A+B+ e Increasing Energy

  6. H H Polyatomic R-matrix method (within the Fixed-Nuclei approximation) Yk=ASi,j ai,j,k fiN hi,j+ Sibj,k fjN+1 fiN= target states = CItarget built from nuclear centred GTOs fjN+1= L2functions e- hi,j = continuum orbitals= GTOscentred on centre of mass (CM) inner region a outer region

  7. 26 low-lying electronic states of C2

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

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

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

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

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

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

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

  15. An expert system for running the UK molecular R-matrix codes www.quantemol.com

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

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

  18. 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)

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

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