메뉴 건너뛰기




Volumn 130, Issue 6, 2009, Pages

Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; BENZENE; CHEBYSHEV APPROXIMATION; HELIUM; IMAGING TECHNIQUES; INERT GASES; IONIZATION; MEATS; NEON; PHOTOIONIZATION; PROGRAMMING THEORY;

EID: 60449100027     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3073821     Document Type: Article
Times cited : (44)

References (42)
  • 1
    • 0347522414 scopus 로고
    • 0034-6861 10.1103/RevModPhys.40.441.
    • U. Fano and J. W. Cooper, Rev. Mod. Phys. 0034-6861 10.1103/RevModPhys. 40.441 40, 441 (1968).
    • (1968) Rev. Mod. Phys. , vol.40 , pp. 441
    • Fano, U.1    Cooper, J.W.2
  • 2
    • 0007983431 scopus 로고
    • 0009-2614 10.1016/0009-2614(73)80534-2.
    • P. Langhoff, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(73)80534-2 22, 60 (1973).
    • (1973) Chem. Phys. Lett. , vol.22 , pp. 60
    • Langhoff, P.1
  • 4
    • 0002382944 scopus 로고
    • in, edited by T. Rescigno, V. McKoy, and B. Schneider (Plenum, New York),.
    • P. Langhoff, in Electron-Molecule and Photon-Molecule Collisions, edited by, T. Rescigno, V. McKoy, and, B. Schneider, (Plenum, New York, 1979), p. 183.
    • (1979) Electron-Molecule and Photon-Molecule Collisions , pp. 183
    • Langhoff, P.1
  • 7
    • 0242422800 scopus 로고
    • 1050-2947 10.1103/PhysRevA.14.1065.
    • R. K. Nesbet, Phys. Rev. A 1050-2947 10.1103/PhysRevA.14.1065 14, 1065 (1976).
    • (1976) Phys. Rev. A , vol.14 , pp. 1065
    • Nesbet, R.K.1
  • 9
    • 0003396304 scopus 로고    scopus 로고
    • in, edited by P. v. R. Schleyer, N. L. Allinger, T. Clask, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester).
    • L. S. Cederbaum, in The Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clask, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, 1998).
    • (1998) The Encyclopedia of Computational Chemistry
    • Cederbaum, L.S.1
  • 10
    • 0000741029 scopus 로고
    • 1050-2947 10.1103/PhysRevA.26.2395.
    • J. Schirmer, Phys. Rev. A 1050-2947 10.1103/PhysRevA.26.2395 26, 2395 (1982).
    • (1982) Phys. Rev. A , vol.26 , pp. 2395
    • Schirmer, J.1
  • 12
    • 36549099930 scopus 로고
    • 0021-9606 10.1063/1.457438.
    • H. -D. Meyer and S. Pal, J. Chem. Phys. 0021-9606 10.1063/1.457438 91, 6195 (1989).
    • (1989) J. Chem. Phys. , vol.91 , pp. 6195
    • Meyer, H.-D.1    Pal, S.2
  • 15
    • 0001528296 scopus 로고
    • 0021-9606 10.1063/1.456880.
    • W. Yang and W. H. Miller, J. Chem. Phys. 0021-9606 10.1063/1.456880 91, 3504 (1989).
    • (1989) J. Chem. Phys. , vol.91 , pp. 3504
    • Yang, W.1    Miller, W.H.2
  • 16
    • 0042419182 scopus 로고
    • 0021-9606 10.1063/1.451548.
    • T. J. Park and J. C. Light, J. Chem. Phys. 0021-9606 10.1063/1.451548 85, 5870 (1986).
    • (1986) J. Chem. Phys. , vol.85 , pp. 5870
    • Park, T.J.1    Light, J.C.2
  • 20
    • 0001181703 scopus 로고
    • 0340-2193 10.1007/BF01438358.
    • J. Schirmer and A. Barth, Z. Phys. A 0340-2193 10.1007/BF01438358 317, 267 (1984).
    • (1984) Z. Phys. A , vol.317 , pp. 267
    • Schirmer, J.1    Barth, A.2
  • 21
  • 22
    • 0000815132 scopus 로고
    • 1050-2947 10.1103/PhysRevA.43.4647.
    • J. Schirmer, Phys. Rev. A 1050-2947 10.1103/PhysRevA.43.4647 43, 4647 (1991).
    • (1991) Phys. Rev. A , vol.43 , pp. 4647
    • Schirmer, J.1
  • 24
    • 3142694110 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.1752875.
    • J. Schirmer and A. Trofimov, J. Chem. Phys. 0021-9606 10.1063/1.1752875 120, 11449 (2004).
    • (2004) J. Chem. Phys. , vol.120 , pp. 11449
    • Schirmer, J.1    Trofimov, A.2
  • 25
    • 0030205307 scopus 로고    scopus 로고
    • 0953-4075 10.1088/0953-4075/29/16/006.
    • J. Schirmer and F. Mertins, J. Phys. B 0953-4075 10.1088/0953-4075/29/16/ 006 29, 3559 (1996).
    • (1996) J. Phys. B , vol.29 , pp. 3559
    • Schirmer, J.1    Mertins, F.2
  • 27
    • 64549129976 scopus 로고    scopus 로고
    • Implementation and use of a direct, partially integral-driven no n-Dyson propagator method for molecular ionization
    • (in press). 0022-3700
    • L. Storchi, G. Vitillaro, and F. Tarantelli, " Implementation and use of a direct, partially integral-driven no n-Dyson propagator method for molecular ionization.," J. Comput. Chem. (in press). 0022-3700
    • J. Comput. Chem.
    • Storchi, L.1    Vitillaro, G.2    Tarantelli, F.3
  • 29
    • 60449101919 scopus 로고    scopus 로고
    • Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA.
    • Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA.
  • 30
    • 0000844583 scopus 로고
    • 0953-4075 10.1088/0953-4075/22/14/007.
    • K. Kaufmann, W. Baumeister, and M. Jungen, J. Phys. B 0953-4075 10.1088/0953-4075/22/14/007 22, 2223 (1989).
    • (1989) J. Phys. B , vol.22 , pp. 2223
    • Kaufmann, K.1    Baumeister, W.2    Jungen, M.3
  • 31
    • 60449109548 scopus 로고    scopus 로고
    • A well-known numerical problem of the Lanczos diagonalization techniques is the appearance of "spurious" eigenvalues in the course of the iterations. This problem has to do with the loss of orthogonality between the Lanczos states. Since our method requires only a limited number of BL iterations for the convergence of the photoionization cross section, this numerical problem is naturally avoided. It should be noted, however, that with our choice of the starting block as a series of unit vectors corresponding to the 1h1intermediate states, it is straightforward to keethe newly generated Lanczos states orthogonal to the starting block by simply neglecting their corresponding 1h1components.
    • A well-known numerical problem of the Lanczos diagonalization techniques is the appearance of "spurious" eigenvalues in the course of the iterations. This problem has to do with the loss of orthogonality between the Lanczos states. Since our method requires only a limited number of BL iterations for the convergence of the photoionization cross section, this numerical problem is naturally avoided. It should be noted, however, that with our choice of the starting block as a series of unit vectors corresponding to the 1h1p intermediate states, it is straightforward to keep the newly generated Lanczos states orthogonal to the starting block by simply neglecting their corresponding 1h1p components.
  • 33
    • 0032393954 scopus 로고    scopus 로고
    • 0301-0104 10.1016/S0301-0104(98)00179-7.
    • M. Venuti, M. Stener, and P. Decleva, Chem. Phys. 0301-0104 10.1016/S0301-0104(98)00179-7 234, 95 (1998).
    • (1998) Chem. Phys. , vol.234 , pp. 95
    • Venuti, M.1    Stener, M.2    Decleva, P.3
  • 38
    • 2842515744 scopus 로고
    • Phys. Rev. 0096-8250 10.1103/PhysRev.124.1866, (); see also, in, edited by W. Mehlhorn (Springer, Berlin, 1982), Vol. 31.
    • U. Fano, Phys. Rev. 0096-8250 10.1103/PhysRev.124.1866 124, 1866 (1961); see also T. Åberg and G. Howat, in Handbuch der Physik, edited by, W. Mehlhorn, (Springer, Berlin, 1982), Vol. 31.
    • (1961) Handbuch der Physik , vol.124 , pp. 1866
    • Fano, U.1    Åberg, T.2    Howat, G.3
  • 40
    • 28344450000 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2126976.
    • V. Averbukh and L. S. Cederbaum, J. Chem. Phys. 0021-9606 10.1063/1.2126976 123, 204107 (2005).
    • (2005) J. Chem. Phys. , vol.123 , pp. 204107
    • Averbukh, V.1    Cederbaum, L.S.2
  • 42
    • 4243417667 scopus 로고    scopus 로고
    • 0031-9007 10.1103/PhysRevLett.79.4778, ();, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.053401 96, 053401 (2006);, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.245104 64, 245104 (2001);, J. Chem. Phys. 0021-9606 10.1063/1.2723117 126, 164110 (2007).
    • L. S. Cederbaum, J. Zobeley, and F. Tarantelli, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.79.4778 79, 4778 (1997); V. Averbukh and L. S. Cederbaum, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.053401 96, 053401 (2006); R. Santra, J. Zobeley, and L. S. Cederbaum, Phys. Rev. B 0163-1829 10.1103/PhysRevB.64.245104 64, 245104 (2001); N. Vaval and L. S. Cederbaum, J. Chem. Phys. 0021-9606 10.1063/1.2723117 126, 164110 (2007).
    • (1997) Phys. Rev. Lett. , vol.79 , pp. 4778
    • Cederbaum, L.S.1    Zobeley, J.2    Tarantelli, F.3    Averbukh, V.4    Cederbaum, L.S.5    Santra, R.6    Zobeley, J.7    Cederbaum, L.S.8    Vaval, N.9    Cederbaum, L.S.10


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.