Calculated molecular data for fusion plasmas

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Electron molecule collision calculations using the R-matrix method Jonathan Tennyson Department of Physics and Astronomy University College London IAEA.

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Presentation transcript:

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

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)

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

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

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

26 low-lying electronic states of C2

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

C2-: 4Pu No bound states of quartet symmetry

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

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

Continuum states of CO: e – CO+ resonance curves

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

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)

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

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

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

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)

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