Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*

Franz, Jan1
1Department of Theoretical physics and Quantum Informatics, Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Gdańsk, Poland

Tóm tắt

We present correlation-polarization potentials for the calculation of scattering cross sections of positrons with atoms and molecules. The potentials are constructed from a short-range correlation term and a long-range polarization term. For the short-range correlation term we present four different potentials that are derived from multi-component density functionals. For the long-range polarization term we employ a multi-term expansion. Quantum scattering calculations are presented for low energy collisions of positrons with two atomic targets (argon and krypton) and two molecular targets (nitrogen and methane). For collision energies below the threshold for Positronium formation our calculations of scattering cross sections are in good agreement with recent data sets from experiments and theory.

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citation_journal_title=Rev. Mod. Phys.; citation_author=J.R. Danielson, D.H.E. Dubin, R.G. Greaves, C.M. Surko; citation_volume=87; citation_publication_date=2015; citation_pages=247; citation_doi=10.1103/RevModPhys.87.247; citation_id=CR1 citation_journal_title=Eur. Phys. J. D; citation_author=J. Franz, K. Fedus, G.P. Karwasz; citation_volume=70; citation_publication_date=2016; citation_pages=155; citation_doi=10.1140/epjd/e2016-70100-3; citation_id=CR2 citation_journal_title=Nucl. Instrum. Methods B; citation_author=G.P. Karwasz, D. Pliszka, R.S. Brusa; citation_volume=247; citation_publication_date=2006; citation_pages=68; citation_doi=10.1016/j.nimb.2006.01.065; citation_id=CR3 citation_journal_title=Phys. Rev. A; citation_author=D.G. Green, J.A. Ludlow, G.F. Gribakin; citation_volume=90; citation_publication_date=2014; citation_pages=032712; citation_doi=10.1103/PhysRevA.90.032712; citation_id=CR4 citation_journal_title=New J. Phys.; citation_author=D.V. Fursa, I. Bray; citation_volume=14; citation_publication_date=2012; citation_pages=035002; citation_doi=10.1088/1367-2630/14/3/035002; citation_id=CR5 citation_journal_title=J. Phys. B; citation_author=A. Zecca, L. Chiari, E. Trainotti, D.V. Fursa, I. Bray, A. Sarkar, S. Chattopadhyay, K. Ratnavelu, M.J. Brunger; citation_volume=45; citation_publication_date=2012; citation_pages=015203; citation_doi=10.1088/0953-4075/45/1/015203; citation_id=CR6 citation_journal_title=Phys. Rev. A; citation_author=A.C.L. Jones, C. Makochekanwa, P. Caradonna, D.S. Slaughter, J.R. Machachek, R.P. McEachran, J.P. Sullivan, S.J. Buckman, A.D. Stauffer, I. Bray, D.V. Fursa; citation_volume=83; citation_publication_date=2011; citation_pages=032701; citation_doi=10.1103/PhysRevA.83.032701; citation_id=CR7 citation_journal_title=Eur. Phys. J. D; citation_author=A. Zecca, L. Chiari, E. Trainotti, D.V. Fursa, I. Bray, M.J. Brunger; citation_volume=64; citation_publication_date=2011; citation_pages=317; citation_doi=10.1140/epjd/e2011-20333-7; citation_id=CR8 citation_journal_title=Phys. Rev. A; citation_author=C. Makochekanwa, J.R. Machacek, A.C.L. Jones, P. Caradonna, D.S. Slaughter, R.P. McEachran, J.P. Sullivan, S.J. Buckman, S. Bellm, B. Lohmann, D.V. Fursa, I. Bray, D.W. Mueller, A.D. Stauffer, M. Hoshino; citation_volume=83; citation_publication_date=2011; citation_pages=032721; citation_doi=10.1103/PhysRevA.83.032721; citation_id=CR9 citation_journal_title=Phys. Rev. A; citation_author=P.M. Jay, P.G. Coleman; citation_volume=82; citation_publication_date=2010; citation_pages=012701; citation_doi=10.1103/PhysRevA.82.012701; citation_id=CR10 citation_journal_title=J. Phys. B; citation_author=J.P. Sullivan, C. Makochekanwa, A. Jones, P. Caradonna, D.S. Slaughter, J. Machacek, R.P. McEachran, D.W. Mueller, S.J. Buckman; citation_volume=44; citation_publication_date=2011; citation_pages=035201; citation_doi=10.1088/0953-4075/44/3/035201; citation_id=CR11 citation_journal_title=Phys. Rev. A; citation_author=W.E. Kauppila, T.S. Stein, J.H. Smart, M.S. Dababneh, Y.K. Ho, J.P. Downing, V. Pol; citation_volume=24; citation_publication_date=1981; citation_pages=725; citation_doi=10.1103/PhysRevA.24.725; citation_id=CR12 citation_journal_title=Phys. Rev. A; citation_author=C.K. Kwan, W.E. Kauppila, R.A. Lukaszew, S.P. Parikh, T.S. Stein, Y.J. Wan, M.S. Dababneh; citation_volume=44; citation_publication_date=1991; citation_pages=1620; citation_doi=10.1103/PhysRevA.44.1620; citation_id=CR13 citation_journal_title=J. Phys. B; citation_author=K.L. Baluja, R. Zhang, J. Franz, J. Tennyson; citation_volume=40; citation_publication_date=2007; citation_pages=3515; citation_doi=10.1088/0953-4075/40/17/018; citation_id=CR14 citation_journal_title=Phys. Rev. A; citation_author=J. Franz, F.A. Gianturco; citation_volume=88; citation_publication_date=2013; citation_pages=042711; citation_doi=10.1103/PhysRevA.88.042711; citation_id=CR15 citation_journal_title=J. Chem. Phys.; citation_author=J. Franz, F.A. Gianturco; citation_volume=139; citation_publication_date=2013; citation_pages=204309; citation_doi=10.1063/1.4832417; citation_id=CR16 citation_journal_title=Comput. Phys. Commum.; citation_author=N. Sanna, F.A. Gianturco; citation_volume=114; citation_publication_date=1998; citation_pages=142; citation_doi=10.1016/S0010-4655(98)00091-5; citation_id=CR17 citation_journal_title=Nucl. Instrum. Methods B; citation_author=G.P. Karwasz, A. Karbowski, Z. Idziaszek, R.S. Brusa; citation_volume=266; citation_publication_date=2008; citation_pages=471; citation_doi=10.1016/j.nimb.2007.12.027; citation_id=CR18 citation_journal_title=Phys. Rev. A; citation_author=K. Fedus, J. Franz, G.P. Karwasz; citation_volume=91; citation_publication_date=2015; citation_pages=062701; citation_doi=10.1103/PhysRevA.91.062701; citation_id=CR19 citation_journal_title=Nucl. Instrum. Methods Phys. Res. Sect. B; citation_author=R.C. Carvalho, M.T. do N. Varella, M.A.P. Lima, E.P. Silva, J.S.E. Germano; citation_volume=171; citation_publication_date=2000; citation_pages=33; citation_doi=10.1016/S0168-583X(00)00036-7; citation_id=CR20 citation_journal_title=Nucl. Instrum. Methods B; citation_author=J. Franz, K.L. Baluja, R. Zhang, J. Tennyson; citation_volume=266; citation_publication_date=2008; citation_pages=419; citation_doi=10.1016/j.nimb.2007.12.055; citation_id=CR21 citation_journal_title=J. Phys. B; citation_author=R. Zhang, K.L. Baluja, J. Franz, J. Tennyson; citation_volume=44; citation_publication_date=2011; citation_pages=035203; citation_doi=10.1088/0953-4075/44/3/035203; citation_id=CR22 citation_journal_title=J. Phys. B; citation_author=A. Jain, F.A. Gianturco; citation_volume=24; citation_publication_date=1991; citation_pages=2387; citation_doi=10.1088/0953-4075/24/9/018; citation_id=CR23 citation_journal_title=Phys. Rev. B; citation_author=E. Boroński, R.M. Nieminen; citation_volume=34; citation_publication_date=1986; citation_pages=3820; citation_doi=10.1103/PhysRevB.34.3820; citation_id=CR24 citation_journal_title=Eur. Phys. J. D; citation_author=J. Franz, F.A. Gianturco; citation_volume=39; citation_publication_date=2006; citation_pages=407; citation_doi=10.1140/epjd/e2006-00115-2; citation_id=CR25 citation_journal_title=Nucl. Instrum. Methods B; citation_author=J. Franz, F.A. Gianturco, K.L. Baluja, J. Tennyson, R. Carey, R. Montuoro, R.R. Lucchese, T. Stoecklin, P. Nicholas, T.L. Gibson; citation_volume=266; citation_publication_date=2008; citation_pages=425; citation_doi=10.1016/j.nimb.2007.12.019; citation_id=CR26 citation_journal_title=Phys. Rev. A; citation_author=J. Franz, I. Baccarelli, S. Caprasecca, F.A. Gianturco; citation_volume=80; citation_publication_date=2009; citation_pages=012709; citation_doi=10.1103/PhysRevA.80.012709; citation_id=CR27 citation_journal_title=Phys. Rev. B; citation_author=E. Boroński, H. Stachowiak; citation_volume=57; citation_publication_date=1998; citation_pages=6215; citation_doi=10.1103/PhysRevB.57.6215; citation_id=CR28 citation_journal_title=Phys. Rev. B; citation_author=N.D. Drummond, P. López Ríos, C.J. Pickard, R.J. Needs; citation_volume=82; citation_publication_date=2010; citation_pages=035107; citation_doi=10.1103/PhysRevB.82.035107; citation_id=CR29 citation_journal_title=Phys. Rev. Lett.; citation_author=N.D. Drummond, P. López Ríos, C.J. Pickard, R.J. Needs; citation_volume=107; citation_publication_date=2011; citation_pages=207402; citation_doi=10.1103/PhysRevLett.107.207402; citation_id=CR30 citation_journal_title=Phys. Rev. A; citation_author=F.A. Gianturco, D. De Fazio; citation_volume=50; citation_publication_date=1994; citation_pages=4819; citation_doi=10.1103/PhysRevA.50.4819; citation_id=CR31 citation_journal_title=Phys. Rev. A; citation_author=F.A. Gianturco, A. Jain, J.A. Rodriguez-Ruiz; citation_volume=48; citation_publication_date=1993; citation_pages=4321; citation_doi=10.1103/PhysRevA.48.4321; citation_id=CR32 citation_journal_title=Phys. Rev. A; citation_author=L.A. Poveda, A. Dutra, J.R. Mohallem, D. Assafrao; citation_volume=87; citation_publication_date=2013; citation_pages=052702; citation_doi=10.1103/PhysRevA.87.052702; citation_id=CR33 C.J. Joachain, Quantum Collision Theory (North Holland Publishing, Amsterdam, 1975) citation_journal_title=Phys. Rev. B; citation_author=R.M. Nieminen, E. Boroński, L.J. Lantto; citation_volume=32; citation_publication_date=1985; citation_pages=1377; citation_doi=10.1103/PhysRevB.32.1377; citation_id=CR35 citation_journal_title=Phys. Rev.; citation_author=W. Kohn, L.J. Sham; citation_volume=140; citation_publication_date=1965; citation_pages=A1133; citation_doi=10.1103/PhysRev.140.A1133; citation_id=CR36 citation_journal_title=Phys. Rep.; citation_author=F.A. Gianturco, A. Jain; citation_volume=143; citation_publication_date=1986; citation_pages=347; citation_doi=10.1016/0370-1573(86)90125-0; citation_id=CR37 F.A. Gianturco, The Transfer of Molecular Energies by Collision: Recent Quantum Treatments (Springer-Verlag, Berlin, 1979) citation_journal_title=J. Math. Phys.; citation_author=J. Franz; citation_volume=56; citation_publication_date=2015; citation_pages=012104; citation_doi=10.1063/1.4905734; citation_id=CR39 citation_journal_title=Ann. Phys.; citation_author=J. Arponen, E. Pajanne; citation_volume=121; citation_publication_date=1979; citation_pages=343; citation_doi=10.1016/0003-4916(79)90101-5; citation_id=CR40 citation_journal_title=Mol. Phys.; citation_author=U. Hohm, K. Kerl; citation_volume=69; citation_publication_date=1990; citation_pages=803; citation_doi=10.1080/00268979000100611; citation_id=CR41 citation_journal_title=Mol. Phys.; citation_author=U. Hohm, K. Kerl; citation_volume=69; citation_publication_date=1990; citation_pages=819; citation_doi=10.1080/00268979000100621; citation_id=CR42 P. Schwerdtfeger, Atomic Static Dipole Polarizabilities, in Computational Aspects of Electric Polarizability Calculations: Atoms, Molecules and Clusters, edited by G. Maroulis (IOS Press, Amsterdam, 2006), pp. 1-32, with the addition: Updated static dipole polarizabilities are available as pdf file from the CTCP website at Massey University: http://ctcp.massey.ac.nz/dipole-polarizabilities citation_journal_title=Phys. Rev. A; citation_author=D.M. Bishop, J. Pipin, S.M. Cybulski; citation_volume=43; citation_publication_date=1991; citation_pages=4845; citation_doi=10.1103/PhysRevA.43.4845; citation_id=CR44 citation_journal_title=J. Chem. Phys.; citation_author=D.M. Bishop, S. Lam; citation_volume=89; citation_publication_date=1988; citation_pages=1571; citation_doi=10.1063/1.455153; citation_id=CR45 citation_journal_title=Int. J. Quantum Chem.; citation_author=D.M. Bishop, J. Pipin; citation_volume=45; citation_publication_date=1993; citation_pages=349; citation_doi=10.1002/qua.560450403; citation_id=CR46 citation_journal_title=Theor. Chim. Acta; citation_author=A. Kumar, W.J. Meath; citation_volume=82; citation_publication_date=1992; citation_pages=131; citation_doi=10.1007/BF01113134; citation_id=CR47 citation_journal_title=J. Chem. Phys.; citation_author=G. Maroulis; citation_volume=118; citation_publication_date=2003; citation_pages=2673; citation_doi=10.1063/1.1535443; citation_id=CR48 citation_journal_title=Chem. Phys. Lett.; citation_author=G. Maroulis; citation_volume=226; citation_publication_date=1994; citation_pages=420; citation_doi=10.1016/0009-2614(94)00719-5; citation_id=CR49 citation_journal_title=J. Chem. Phys.; citation_author=S. Coriani, C. Hättig, P. Jorgensen, A. Rizzo, K. Ruud; citation_volume=109; citation_publication_date=1998; citation_pages=7176; citation_doi=10.1063/1.477399; citation_id=CR50 MOLCAS Version 5.4, K. Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, Y. Carissan, D.L. Cooper, M.P. Fülscher, L. Gagliardi, C. de Graaf, B.A. Heß, G. Karlström, R. Lindh, P.-Å. Malmqvist, T. Nakajima, P. Neogrády, J. Olsen, B.O. Roos, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, J. Stålring, T. Thorsteinsson, V. Veryazov, P.-O. Widmark, Lund University, Sweden (2002) citation_journal_title=J. Chem. Phys.; citation_author=F.E. Jorge, A. Canal Neto, G.G. Camiletti, S.F. Machado; citation_volume=130; citation_publication_date=2009; citation_pages=064108; citation_doi=10.1063/1.3072360; citation_id=CR52 citation_journal_title=J. Comp. Chem.; citation_author=D. Feller; citation_volume=17; citation_publication_date=1996; citation_pages=1571; citation_doi=10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P; citation_id=CR53 citation_journal_title=J. Chem. Inf. Model.; citation_author=K.L. Schuchardt, B.T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T.L. Windus; citation_volume=47; citation_publication_date=2007; citation_pages=1045; citation_doi=10.1021/ci600510j; citation_id=CR54 citation_journal_title=Ann. Phys.; citation_author=M. Douglas, N.M. Kroll; citation_volume=82; citation_publication_date=1974; citation_pages=89; citation_doi=10.1016/0003-4916(74)90333-9; citation_id=CR55 citation_journal_title=Phys. Rev. A; citation_author=G. Jansen, B.A. Heß; citation_volume=93; citation_publication_date=1993; citation_pages=6016; citation_id=CR56 R. McWeeny, Methods of Molecular Quantum Mechanics (Academic Press, London, 1996) E.R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic Press, New York, 1976) Turbomole version 5-6, Copyright (C) 2002 University of Karlsruhe citation_journal_title=J. Chem. Phys.; citation_author=A.D. Becke; citation_volume=98; citation_publication_date=1993; citation_pages=5648; citation_doi=10.1063/1.464913; citation_id=CR60 citation_journal_title=Phys. Rev. B; citation_author=C. Lee, W. Yang, R.G. Parr; citation_volume=37; citation_publication_date=1988; citation_pages=785; citation_doi=10.1103/PhysRevB.37.785; citation_id=CR61 citation_journal_title=J. Chem. Phys.; citation_author=R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople; citation_volume=72; citation_publication_date=1980; citation_pages=650; citation_doi=10.1063/1.438955; citation_id=CR62 citation_journal_title=Mol. Phys.; citation_author=P.L. Barbieri, P.A. Fantin, F.E. Jorge; citation_volume=104; citation_publication_date=2006; citation_pages=2945; citation_doi=10.1080/00268970600899018; citation_id=CR63 T.H. Dunning Jr., P.J. Hay, in Modern Theoretical Chemistry, edited by H.F. Schaefer III (Plenum Press, New York, 1976), Vol. 3, pp. 1–28 citation_journal_title=J. Phys. B; citation_author=R. Curik, F.A. Gianturco, N. Sanna; citation_volume=33; citation_publication_date=2000; citation_pages=2705; citation_doi=10.1088/0953-4075/33/14/307; citation_id=CR65 citation_journal_title=J. Chem. Phys. Ref. Data; citation_author=J.E. Sansonetti, W.C. Martin; citation_volume=34; citation_publication_date=2005; citation_pages=1559; citation_doi=10.1063/1.1800011; citation_id=CR66 citation_journal_title=J. Phys. B; citation_author=I. Velchev, W. Hogervorst, W. Ubachs; citation_volume=32; citation_publication_date=1999; citation_pages=L511; citation_doi=10.1088/0953-4075/32/17/105; citation_id=CR67 citation_journal_title=J. Phys. B; citation_author=S. Yoon, W.L. Glab; citation_volume=27; citation_publication_date=1994; citation_pages=1433; citation_doi=10.1088/0953-4075/27/18/013; citation_id=CR68 citation_journal_title=J. Phys. B; citation_author=F. Brandi, W. Hogervorst, W. Ubacks; citation_volume=35; citation_publication_date=2002; citation_pages=1071; citation_doi=10.1088/0953-4075/35/4/329; citation_id=CR69 citation_journal_title=J. Phys. B; citation_author=M. Charlton, G. Laricchia, T.C. Griffith, G.L. Wright, G.R. Heyland; citation_volume=17; citation_publication_date=1984; citation_pages=4945; citation_doi=10.1088/0022-3700/17/24/027; citation_id=CR70 citation_journal_title=Phys. Rev. A; citation_author=K.R. Hoffman, M.S. Dababneh, Y.F. Hsieh, W.E. Kauppila, V. Pol, J.H. Smart, T.S. Stein; citation_volume=25; citation_publication_date=1982; citation_pages=1393; citation_doi=10.1103/PhysRevA.25.1393; citation_id=CR71 citation_journal_title=J. Phys. Soc. Jpn; citation_author=O. Sueoka, A. Hamada; citation_volume=62; citation_publication_date=1993; citation_pages=2669; citation_doi=10.1143/JPSJ.62.2669; citation_id=CR72 citation_journal_title=New J. Phys.; citation_author=A. Zecca, L. Chiari, A. Sarkar, M.J. Brunger; citation_volume=13; citation_publication_date=2011; citation_pages=115001; citation_doi=10.1088/1367-2630/13/11/115001; citation_id=CR73 citation_journal_title=Phys. Rev. A; citation_author=F.A. Gianturco, T. Mukherjee; citation_volume=55; citation_publication_date=1997; citation_pages=1044; citation_doi=10.1103/PhysRevA.55.1044; citation_id=CR74 citation_journal_title=Phys. Rev. A; citation_author=T. Mukherjee, M. Mukherjee; citation_volume=91; citation_publication_date=2015; citation_pages=062706; citation_doi=10.1103/PhysRevA.91.062706; citation_id=CR75 citation_journal_title=Phys. Rev. A; citation_author=K.T. Mazon, W. Tenfen, S. Michelin, F. Arretche, M.-T. Lee, M.M. Fujimoto; citation_volume=82; citation_publication_date=2010; citation_pages=032704; citation_doi=10.1103/PhysRevA.82.032704; citation_id=CR76 citation_journal_title=Phys. Rev. A; citation_author=W. Tenfen, K.T. Mazon, S.E. Michelin, F. Arretche; citation_volume=86; citation_publication_date=2012; citation_pages=042706; citation_doi=10.1103/PhysRevA.86.042706; citation_id=CR77 citation_journal_title=J. Chem. Phys.; citation_author=T. Trickl, E.F. Cromwell, Y.T. Lee, A.H. Kung; citation_volume=91; citation_publication_date=1989; citation_pages=6006; citation_doi=10.1063/1.457417; citation_id=CR78 citation_journal_title=J. Phys. B; citation_author=M. Charlton, T.C. Griffith, G.R. Heyland, G.L. Wright; citation_volume=16; citation_publication_date=1983; citation_pages=323; citation_doi=10.1088/0022-3700/16/2/019; citation_id=CR79 citation_journal_title=Phys. Rev. A; citation_author=M.S. Dababneh, Y.F. Hsieh, W.E. Kauppila, C.K. Kwan, S.J. Smith, T.S. Stein, M.N. Uddin; citation_volume=38; citation_publication_date=1988; citation_pages=1207; citation_doi=10.1103/PhysRevA.38.1207; citation_id=CR80 citation_journal_title=J. Phys. B; citation_author=K. Floeder, D. Fromme, W. Raith, A. Schwab, G. Sinapius; citation_volume=18; citation_publication_date=1985; citation_pages=3347; citation_doi=10.1088/0022-3700/18/16/019; citation_id=CR81 citation_journal_title=J. Phys. B; citation_author=O. Sueoka, S. Mori; citation_volume=19; citation_publication_date=1986; citation_pages=4035; citation_doi=10.1088/0022-3700/19/23/021; citation_id=CR82 citation_journal_title=Phys. Rev. A; citation_author=A. Zecca, L. Chiari, E. Trainotti, A. Sarkar, S. d’A. Sanchez, M.H.F. Bettega, M.T. do N. Varella, M.A.P. Lima, M.J. Brunger; citation_volume=85; citation_publication_date=2012; citation_pages=012707; citation_doi=10.1103/PhysRevA.85.012707; citation_id=CR83 citation_journal_title=J. Chem. Phys.; citation_author=J. Berkowitz, J.P. Greene, H. Cho, B. Ruscic; citation_volume=86; citation_publication_date=1987; citation_pages=674; citation_doi=10.1063/1.452268; citation_id=CR84 citation_journal_title=Phys. Rev. A; citation_author=T. Nishimura, F.A. Gianturco; citation_volume=65; citation_publication_date=2002; citation_pages=062703; citation_doi=10.1103/PhysRevA.65.062703; citation_id=CR85