Time-dependent density functional calculations of molecular photoionization cross sections: N2 and PH3

Journal of Chemical Physics

Volumn 112, Issue 24, 2000, Pages 10871-10879

  Stener, M ^a   Decleva, P ^a  

^a UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; GRAPH THEORY; GREEN'S FUNCTION; INTERPOLATION; KINETIC ENERGY;

ONE CENTER EXPANSION (OCE); TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TD-DFT);

PHOTOIONIZATION;

EID: 0033682850     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481755     Document Type: Article

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57. C. Cauletti, M. N. Piancastelli, and M. Y. Adam, J. Mol. Struct. 174, 135 (1988).
58. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
59. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
60. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
61. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier Science, Amsterdam, 1996), Vol. 4, p. 391.
62. G. D. Mahan and K. R. Subbaswamy, Local Density Theory of Polarizability (Plenum, New York, 1990).
63. A. Zangwill and P. Soven, Phys. Rev. A 21, 1561 (1980).
64. Z. H. Levine and P. Soven, Phys. Rev. A 29, 625 (1984).
65. Z. H. Levine, Phys. Rev. A 36, 1181 (1987).
66. M. J. Stott and E. Zaremba, Phys. Rev. A 21, 12 (1980).
67. G. D. Mahan, Phys. Rev. A 22, 1780 (1980).
68. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
69. S. J. A van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
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71. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
72. S. J. A van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10644 (1998).
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77. K. B. Wiberg, R. E. Stratmann, and M. J. Frisch, Chem. Phys. Lett. 297, 60 (1998).
78. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
79. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
80. A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. 110, 2785 (1999).
81. G. Wendin and B. Wästberg, Phys. Rev. B 48, 14764 (1993).
82. P. Decleva, G. De Alti, G. Fronzoni, and M. Stener, J. Phys. B 32, 4523 (1999).
83. M. Venuti, M. Stener, and P. Decleva, Chem. Phys. 234, 95 (1998).
84. M. Venuti, M. Stener, G. De Alti, and P. Decleva, J. Chem. Phys. 111, 4589 (1999).
85. M. Stener, P. Decleva, and A. Lisini, J. Phys. B 28, 4973 (1995).
86. R. Van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
87. X.-M. Tong and S.-I. Chu, Phys. Rev. A 55, 3406 (1997).
88. A. Görling, Phys. Rev. Lett. 83, 5459 (1999).
89. I. Cacelli, R. Moccia, and A. Rizzo, Phys. Rev. A 57, 1895 (1998).
90. H. Hamnett, W. Stoll, and C. E. Brion, J. Electron Spectrosc. Relat. Phenom. 8, 367 (1976).
91. J. A. R. Samson, G. N. Haddad, and J. L. Gardner, J. Phys. B 10, 1749 (1977).
92. S. Krummacher, V. Schmidt, and F. Wuilleumier, J. Phys. B 13, 993 (1980).
93. W. F. Chan, G. Cooper, R. N. S. Sodhi, and C. E. Brion, Chem. Phys. 170, 81 (1993).
94. M. Stener and P. Decleva, J. Electron Spectrosc. Relat. Phenom. 94, 195 (1998).
95. E. B. Zarate, J. Cooper, and C. E. Brion, Chem. Phys. 148, 277 (1990).
96. E. B. Zarate, J. Cooper, and C. E. Brion, Chem. Phys. 148, 289 (1990).
97. V. Carravetta and I. Cacelli, Chem. Phys. 243, 77 (1999).
98. M. Stener, S. Furlan, and P. Decleva, J. Phys. B 33, 1081 (2000).
99. M. Brosolo and P. Decleva, Chem. Phys. 159, 185 (1992).
100. E. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
101. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
102. C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998).
103. C. de Boor, A Practical Guide to Splines (Springer, New York, 1978).
104. P. G. Burke, N. Chandra, and F. A. Gianturco, J. Phys. B 5, 2212 (1972).
105. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
106. M. Brosolo, P. Decleva, and A. Lisini, J. Phys. B 25, 3345 (1992).
107. J. C. Slater, The Self-Consistent Field for Molecules and Solids: Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4.
108. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
109. M. Stener, G. De Alti, and P. Decleva, Theor. Chem. Acc. 101, 247 (1999).
110. G. Johansson, J. Hedman, A. Berndtsson, M. Klasson, and R. Nilsson, J. Electron Spectrosc. Relat. Phenom. 2, 295 (1973).
111. D. W. Turner, C. Baker, A. D. Baker, and C. R. Brundle, Molecular Photoelectron Spectroscopy (Wiley-Interscience, London, 1970).
112. R. N. Sodhi and R. G. Cavell, J. Electron Spectrosc. Relat. Phenom. 32, 283 (1983).
113. R. N. Sodhi and C. E. Brion, J. Electron Spectrosc. Relat. Phenom. 37, 97 (1985).
114. C. Cauletti, M. N. Piancastelli, and M. Y. Adam, J. Mol. Struct. 174, 135 (1988).