Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Classical and semiclassical mechanics of strongly resonant systems: A Fourier transform approach
The Fourier transform approach to EBK quantization, previously applied to nonresonant systems with up to four degrees of freedom [J. Chem. Phys. 83, 2990 (1985)], is extended to the case of strongly r...
Next Article
Interionic potentials in alkali halides
Analytic expressions are obtained for the Coulomb and exchange energies in alkali halides, incorporating the correct asymptotic behavior of electron densities. We have also introduced suitable damping...

Electron affinity calculations on NH<sup> - </sup><sub>2</sub>, PH<sup> - </sup><sub>2</sub>, CN−, SH−, OH−, Cl−, and F−: Basis sets and direct vs indirect methods

J. Chem. Phys. 86, 308 (1987); doi:10.1063/1.452619

Issue Date: 1 January 1987

You are not logged in to this journal. Log in

J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron affinities are calculated with fourth order many-body perturbation theory. Comparisons with renormalized, quasiparticle propagator calculations with the same or comparable basis sets are emphasized. Basis set improvements, including multiple polarization functions, have a great effect on the post-SCF results. The best calculated electron affinities (in eV) and the corresponding experimental values in parentheses are as follows: NH2 0.707 (0.779±0.037), PH2 1.160 (1.271±0.010), SH 2.223 (2.319±0.010), OH 1.764 (1.825±0.002), Cl 3.526 (3.615), and F 3.369 (3.399). Problems with the CN calculations are discussed. Implications of this work for studies of larger systems concern basis set choices and methods of treating electron correlation. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 2 June 1986; accepted 26 September 1986
Permalink: http://link.aip.org/link/?JCPSA6/86/308/1
BUY THIS ARTICLE   (US$24)
Download PDF (478 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 35.20.Vf
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Ionization potentials, electron affinities, molecular core binding energy
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1987

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (27)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. F. Sasaki and M. Yoshimine, Phys. Rev. A 9, 17, 26 (1974).
  2. B. H. Botch and T. H. Dunning, J. Chem. Phys. 76, 6046 (1982).
  3. D. Feller and E. R. Davidson, J. Chem. Phys. 82, 4135 (1985).
  4. (a) K. Ragavachari, J. Chem. Phys. 82, 4142 (1985);
    5. (b) S. Kucharski, Y. S. Lee, G. D. Purvis III, and R. J. Bartlett, Phys. Rev. A 29, 1619 (1984).
  5. (a) G. Frenking and W. Koch, J. Chem. Phys. 84, 3224 (1986);
    6. (b) J. J. Novoa and F. Mota, Chem. Phys. Lett. 123, 399 (1986).
  6. For a recent review of calculations on electron affinities see G. L. Gutsev and A. I. Boldyrev, Adv. Chem. Phys. 61, 169 (1985). Other recent, correlated, ab initio calculations include:
    7. (a) J. J. Novoa and F. Mota, Chem. Phys. Lett. 119, 135 (1985);
    (b) L. L. Lohr, J. Phys. Chem. 89, 3465 (1985);
    (c) K. Jankowski and M. Polasik, J. Phys. B 18, 2133 (1985);
    (d) H. H. Michels, R. H. Hobbs, and L. A. Wright, Chem. Phys. Lett. 118, 67 (1985).
    (e) K. Hirao, J. Chem. Phys. 83, 1433 (1985);
    (f) L. Adamowicz and R. J. Bartlett, ibid. 83, 6268 (1985);
    (g) S. P. Walch, Chem. Phys. Lett. 105, 54 (1984);
    (h) K. K. Sunil and K. P. Jordan, ibid. 104, 343 (1984);
    (i) M. Lewerenz, P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, J. Phys. B 16, 4511 (1983);
    (j) J. Anglada, P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, ibid. 16, 2469 (1983);
    (k) K. K. Sunil, A. Orendt, K. D. Jordan, and D. DeFrees, Chem. Phys. 89, 245 (1984);
    (1) D. Cohen, H. Basch, and R. Osman, J. Chem. Phys. 80, 5684 (1984);
    (m) L. L. Lohr, J. Phys. Chem. 88, 5569 (1984);
    (n) H. Partridge, C. W. Bauschlicher, and P. E. M. Siegbahn, Chem. Phys. Lett. 97, 198 (1983);
    (o) D. Feller, L. E. McMurchie, W. T. Borden, and E. R. Davidson, J. Chem. Phys. 77, 6134 (1982);
    (p) B. O. Roos, A. J. Sadlej, and P. E. M. Siegbahn, Phys. Rev. A 26, 1192 (1982);
    (q) Y. Yoshioka, H. F. Schaefer III, and K. D. Jordan, J. Chem. Phys. 75, 1040 (1981);
    (r) W. J. Stevens, A. M. Karo, and J. R. Hiskes, ibid. 74, 3989 (1981).
  7. This approach has been explored by several research groups. Recent reviews include: (a) W. von Niessen, J. Schirmer and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984);
    8. (b) M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981);
    (c) Y. Ohrn and G. Born, Adv. Quantum Chem. 13, 1 (1981);
    (d) J. Simons, Theoretical Chemistry, Advances and Perspectives 3, edited by H. Eyring (Academic, New York, 1978).
  8. Some leading examples are: (a) O. Walter, L. S. Cederbaum, B. Solouki, P. Rosmus, and H. Bock, J. Phys. Chem. 89, 1384 (1985);
    9. (b) L. S. Cederbaum, N. Domcke, and W. von Niessen, J. Phys. B 10, 2963 (1977);
    (c) Mol. Phys. 33, 1399 (1977);
    (d) L. S. Cederbaum, K. Schonhammer, and W. von Niessen, Phys. Rev. A 15, 833 (1977);
    (e) E. Andersen and J. Simons, J. Chem. Phys. 66, 2427 (1977);
    (f) 65, 5393 (1976);
    (g) K. D. Jordan, K. M. Griffing, J. Kenney, E. Andersen, and J. Simons, ibid. 64, 4730 (1976);
    (h) E. Andersen and J. Simons, ibid. 64, 4548 (1976);
    (i) K. M. Griffing and J. Simons, ibid. 64, 3610 (1976).
  9. (a) G. Born, H. Kurtz, and Y. Ohrn, J. Chem. Phys. 68, 74 (1978);
    10. (b) H. Kurtz and Y. Ohrn, ibid. 69, 1162 (1978).
  10. R. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
  11. J. S. Binkley and J. A. Pople, Int. J. Quantum Chem. 9, 229 (1975).
  12. J. S. Binkley, D. DeFrees, M. Frisch, E. Fluder, J. A. Pople, K. Ragavachari, H. B. Schlegel, R. Seeger, and R. Whiteside, GAUSSIAN 82, Release A (Carnegie Mellon University, Pittsburgh, PA).
  13. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaeffer III (Plenum, New York, 1977).
  14. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
  15. (a) Diffuse s and p functions: T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983);
    16. (b) Polarization functions: M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
  16. J. V. Ortiz and Y. Ohrn, J. Chem. Phys. 72, 5744 (1980).
  17. J. V. Ortiz and Y. Ohrn, Chem. Phys. Lett. 77, 548 (1981).
  18. J. V. Ortiz, R. Basu, and Y. Ohrn, Chem. Phys. Lett. 103, 29 (1983).
  19. R. J. Celotta, R. A. Bennett, and J. L. Hall, J. Chem. Phys. 60, 1740 (1974).
  20. B. Roos and P. Siegbahn, Theor. Chim. Acta 17, 199 (1971).
  21. P. K. Zittel and W. C. Lineberger, J. Chem. Phys. 65, 1236 (1976).
  22. J. Pacansky and B. Liu, J. Chem. Phys. 66, 4818 (1977).
  23. J. Berkowitz, W. A. Chupka, and T. A. Walter, J. Chem. Phys. 50, 1497 (1969).
  24. B. Steiner, J. Chem. Phys. 49, 5097 (1968).
  25. J. I. Brauman and K. C. Smyth, J. Am. Chem. Soc. 91, 7778 (1969).
  26. H. Hotop, T. A. Patterson, and W. C. Lineburger, J. Chem. Phys. 60, 1806 (1974).
    27. Also see, L. M. Branscomb, Phys. Rev. 148, 11 (1966).
  27. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 4, 539 (1975).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics