Kein Folientitel - International Atomic Energy Agency

Max-Planck-Institut fr Plasmaphysik Compilation and Extension of a Database for Systematic Studies on Diatomic Molecules Ursel Fantz and Dirk Wnderlich Franck-Condon factors, transition probabilities TraDiMo Vibrational population Yacora Collisional radiative and dissociation modelling Yacora Rate coefficients IPProg Examples for molecular hydrogen and hydrocarbons Future applications to CH, BH, BeH and its hydrogen isotopomeres, C 2 CRP on Atomic and Molecular Data for Plasma Modelling, IAEA, Vienna 26-28 September 2005

Max-Planck-Instit fr Plasmaphysik Transitions of Diatomic Molecules: TraDiMo Based on Schrdinger equation with Born-Oppenheimer approximation Compilation of data Potential curves TraDiMo + bound-bound and bound-free transitions Dipole moment Effective mass Vibrational energies Franck-Condon factors Transition probabilities Isotope relations

Basic molecular data vibrational resolution Already available Ursel Fantz H2, D2, T2 HD, DT HT U. Fantz, D. Wnderlich INDC(NDS)-457 (2004) CRP Meeting, 26-28 September 2005 TraDiMo for molecular hydrogen Energy level diagram and potential curves Max-Planck-Instit fr Plasmaphysik plotted n=1,2,3, data up to n=4 data compilation polynomial fits

double well v=0 metastable repulsive Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik TraDiMo for molecular hydrogen Vibrational levels in double minima curves: GK 1g+ Isotope effect H2: v = 2 GK2 D2: v = 2 K1 Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit

fr Plasmaphysik TraDiMo for molecular hydrogen Franck-Condon factors: X 1g+ d 3u v v Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik TraDiMo for molecular hydrogen Transition probabilities: d 3u a 3g+ v v Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik

TraDiMo for molecular hydrogen Transition probabilities for bound to free transitions: a 3g+ b 3u+ Continuum radiation Isotope shifts Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Vibrational population in excited states of hydrogen Projection of n0v via Franck Condon matrix versus excitation and de-excitation ground state population Tvib(X) np'v' v qp'v' 0v n0v Triplet system d 3u np'v'

v' v v q n v p' 0 0 A p'v' Singlet system B 1u+ but also cascading, predissociation, quenching and Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik TraDiMo for C2, CH, BH, BeH, Potential curves and Franck-Condon factors: C2 X 1g+ - D 1u+ a 3u - d 3g Ursel Fantz

CRP Meeting, 26-28 September 2005 TraDiMo for C2, CH, BH, BeH, Max-Planck-Instit fr Plasmaphysik Potential curves: CH and BH CH BH Polynomial fits Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik TraDiMo for C2, CH, BH, BeH, Franck-Condon factors: X 2 - A 2 CH CD

Isotope shifts CT Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik TraDiMo for C2, CH, BH, BeH, Transition probabilities: X 2 - A 2 CH CH: = 540 ns measured value Aik= 1.85106 s-1 Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora: a flexible code for calculating particle densities Max-Planck-Instit

fr Plasmaphysik Self-consistent solution of coupled systems of linear and non-linear differential equations Collisional radiative modelling Population densities of excited states + Dissociation modelling Particle densities of radicals Example: molecular hydrogen = Coupled system Particle and population densities Flexible code Easy to extend for new processes Simple change of input data Based on cross sections (EEDF) Electron collisions + heavy particle collisions + radiation

Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrogen: collisional radiative modelling Vibrational resolution in ground state and electronically excited states Extension of data base Gryzinski method vvpp' ' qvp'v' p F ( Ee ) optically forbidden transitions Impact parameter method vvpp' ' S ( Avp'v' p ) D( Ee ) optically allowed transitions Additional processes predissociation autoionisation, quenching, . Ursel Fantz CRP Meeting, 26-28 September 2005

Yacora for hydrogen: collisional radiative modelling Max-Planck-Instit fr Plasmaphysik Electronically excited states: triplet system n=3: electronically resolved d 3u: vibrationally resolved (change in data base) Calculations of individual levels required Differences in dependence on ne Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrogen: collisional radiative modelling Projection of n0v via qvv and Aik versus collisional radiative modelling ground state population np'v' Tvib(X)

v' v v q n v p' 0 0 A p'v' np'v' vib. resolved excitation and de-excitation Triplet system d 3u Singlet system B 1u+ CR modelling is essential Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora for C2, CH, BH, : collisional radiative modelling Compilation of energy level diagrams and potential curves Max-Planck-Instit fr Plasmaphysik

A. Kalemos, A. Mavridis, A. Metropoulos CH J. Chem. Phys. 111 (1990) 9536 B.M. Smirnov, A.S. Yatsenko Physics-Uspekhi 39 (1996) 2116 2 C U, 104 cm-1 Ursel Fantz Electronic states and optically allowed transitions U, eV CRP Meeting, 26-28 September 2005 Yacora for C2, CH, BH, : collisional radiative modelling Max-Planck-Instit fr Plasmaphysik

Compilation of rate coefficients: CH IPProg A Burgess, H P Summers, IPProg code, Mon. Not. R. Astr. Soc. 174 (1976) 345 and measurements in laboratory plasmas Discrepancies between data sources Validation and isotope investigations Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora for C2, CH, BH, : collisional radiative modelling Max-Planck-Instit fr Plasmaphysik IPProg for CH, C2 Optically allowed transitions Excitation energy Statistical weights

Transition probability IPProg for CH, BH Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for C2, CH, BH, : collisional radiative modelling Dissociative excitation for CH, C2 CH4 + e CH* + 3H + e C2Hy + e CH* + CHx + e C2Hy + e C2* + Hm + e Direct excitation CH + e CH* + e C2 + e C2* + e Example: Photon efficiencies of CH Particle flux Photon flux CH

CH 4 and/or C2H2 Deff 4 ph CH XB CH D eff XB and/or CH Deff XB C2 H 2 ph CH CH

CH ph CH CH Dissociation modelling Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora for hydrocarbons: dissociation modelling Max-Planck-Instit fr Plasmaphysik and collisional radiative modelling: effective rate coefficients Density ratios Rate coefficients [m3/s] CH A-X radiation Direct + dissociative excitation CH* ~ CH, CH44

C22 Swan radiation Direct excitation dominates C22* ~ C22 ~ C22H22 Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrocarbons: dissociation modelling Dissociation model for hydrocarbons: model for methane Based on electron impact processes CxHy + e CxHy-m + Hm + e CxHy + e CxHy+ + 2e; Erhardt&Langer data completed with Brooks data A.B. Ehrhardt, W.D. Langer, PPPL-2477 (1987) J.N. Brooks et al., ANF/FPP/TM-297 (1999) Exchange of data base

Janev&Reiter data R. Janev, D. Reiter, Jl3966 (2002) and Jl4005 (2003) heavy particle collisions (optional) CH3 + CH3 C2H6 C2H + C2H C2 +C2H2 Tahara data H. Tahara et al., Jpn. J. Appl. Phys. 34 (1995) 1. Ursel Fantz Importance of heavy particle collisions Formation of higher hydrocarbons (ethane family) CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrocarbons: dissociation modelling Dissociation model for hydrocarbons: model for methane Check data bases (electron impact processes only) Erhardt&Langer with Brooks data

Janev&Reiter data CH4(t=0) = 1020 m-3, Te = 4 eV, ne = 1019 m-3 Deviations by a factor of two Formation of higher hydrocarbons is negligible Ursel Fantz CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrocarbons: dissociation modelling Dissociation model for hydrocarbons: model for methane Check data bases: electron impact processes and heavy particles Erhardt&Langer with Brooks data Janev&Reiter data CH4(t=0) = 1020 m-3, Te = 4 eV, ne = 1019 m-3 Different pattern for higher hydrocarbons Factor of two difference in C2 formation Ursel Fantz

CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Yacora for hydrocarbons: dissociation modelling Dissociation model for hydrocarbons: model for methane Importance of heavy particle collisions at low Te Janev&Reiter data CH4(t=0) = 1020 m-3, ne = 1019 m-3 Te = 4 eV Te = 2 eV Less electron impact dissociation Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora for hydrogen: dissociation modelling Max-Planck-Instit

fr Plasmaphysik Manifold of hydrogen species H2(v), H2* Surface recombination H H + H2 H, H* H2+, H3+, H+, H Preliminary results Te = 2.5 eV, ne = 1017 m-3 Tvib = 3000 K, Tgas = 450 K, p = 10 Pa Ionisation Dissociation Recombination

Charge exchange Vibrational excitation Relevance of vibrational excitation: resonant processes heavy particle collisions: formation of H3+, H-, Ursel Fantz CRP Meeting, 26-28 September 2005 Yacora for hydrogen: dissociation modelling Max-Planck-Instit fr Plasmaphysik Consequences on population of atomic hydrogen: coupling to hydrogen species dissociative recombination recombination H+ H2+ Input data described in:

D. Wnderlich, PhD Thesis University of Augsburg (2004) H(n) H effective excitation H2 dissociative excitation H- mutual neutralisation H + H+ H* + H n( p ) RH ( p ) nH ne RH ( p ) nH ne RH2 ( p ) nH2 ne RH ( p ) nH ne 2 2

RH ( p ) nH ne Ursel Fantz Collisional radiative and dissociation modelling CRP Meeting, 26-28 September 2005 Max-Planck-Instit fr Plasmaphysik Summary Compilation and Extension of a Database for Systematic Studies on Diatomic Molecules Tools available TraDiMo Yacora Collisional radiative model Dissociation model IPProg Compilation Ursel Fantz Already done

Prospects H2, D2, T2, CH, C2, HD, HT, DT BH, BeH, H2, H CH, C2, BH CH4 H2 CH, C2, BH CH, C2, BH, BeH, selected states +

Extension states available + Systematic studies CRP Meeting, 26-28 September 2005

Recently Viewed Presentations

  • Quick Review in Chemistry

    Quick Review in Chemistry

    Cayley's Enumeration on the Structural Isomers of Alkanes Matthew P. Yeager Also: topoisomers, isotopomers, nuclear isomers, spin isomers Significance of Isomers Isomers contain identical molecular formulas, but differ in structural formulas, thereby generating various compounds of different physical properties Important...
  • CMSC 34702-1 Topics in Networks: Cloud Computing

    CMSC 34702-1 Topics in Networks: Cloud Computing

    Case studies of ML for optimizing networking/systems. E.g., How ML can help design better congestion control? Architecture for data-driven approach to networking. E.g., How to collect the data needed by ML? ... CMSC 34702-1 Topics in Networks: Cloud Computing Last...
  • REAL TIME PCR - University of Alberta

    REAL TIME PCR - University of Alberta

    Real-time PCR has been developed so that more accurate results can be obtained. An additional advantage of real-time PCR is the relative ease and convenience of use compared to some of these older methods (as long as one has access...
  • Setting up Your Interactive Journal - Mrs. Brewer Class of ...

    Setting up Your Interactive Journal - Mrs. Brewer Class of ...

    The mission of the Paul Laurence Dunbar Young Men's Leadership Academy, is to cultivate and empower all young men through perseverance, resilience, integrity, discipline, and excellence by developing academic scholars for generations to come.
  • Let's Write Numbers - Winton Primary

    Let's Write Numbers - Winton Primary

    Bev Evans Last modified by: Kate Created Date: 10/22/2006 11:11:59 AM Document presentation format: On-screen Show (4:3) Other titles: Arial Tahoma Calibri Comic Sans MS storybook_adventure Let's Write Numbers On the Farm Slide 2 Slide 3 Slide 4 Slide 5...
  • MATA KULIAH ILMU FORENSIK Pengajar: Dra. Mariam Fadriah

    MATA KULIAH ILMU FORENSIK Pengajar: Dra. Mariam Fadriah

    * E. FERRI (1859-1927) Penentuan "Guilty" atau "Not Guilty" dilakukan oleh para ilmuwan/ahli sebagai "Technician Jury". Jadi untuk menentukan seorang tertuduh bersalah atau tidak, harus berdasarkan suatu
  • Name of presentation

    Name of presentation

    Boston: Allyn & Bacon. SOAL JAWAB TERIMA KASIH Faculty of Information and Communication Technology Teknologi & Innovasi Dalam Pendidikan "Inovasi Tidak Akan Berlaku Jika Mengajar Pelajar Untuk Lulus Peperiksaan" "Hendaklah sentiasa berinovasi- Tidak kira samada canggih atau tidak, besar ...
  • CSE 5559Computational Topology:

    CSE 5559Computational Topology:

    Abstract simplicial complex. An (abstract) ?-simplex ?={ ?0,?1,…, ??} a set of cardinality ?+1. A subset ?⊆? is a face of ?