Positron-electron correlation-polarization potentials for the calculation of positron collisions with atoms and molecules*
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics - Tập 71 Số 2 - Trang 1-11 - 2017
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.
Tài liệu tham khảo
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