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Nondipole bound anions: Be<sub>2</sub><sup>-</sup> and Be<sub>3</sub><sup>-</sup>

J. Chem. Phys. 117, 3687 (2002); doi:10.1063/1.1494801

Issue Date: 22 August 2002

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Ilya G. Kaplan
Instituto de Investigaciones en Materiales, Universidad Autónoma de México, Apdo. Postal 70-360, 04510 México, D.F., México
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

Olga Dolgounitcheva
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

John D. Watts
Department of Chemistry, Jackson State University, Jackson, Mississippi 39217

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Electron affinities (EAs) of beryllium clusters are calculated up to the complete coupled-cluster single double triple (CCSDT) level using reasonably large basis sets with many diffuse functions. At all levels of theory, the obtained values for the adiabatic EA are large enough to be observed with standard photodetachment techniques. The vertical electron detachment energy is 0.341 eV for Be<sub>2</sub><sup>-</sup> and is 1.470 eV for Be<sub>3</sub><sup>-</sup> at the most precise CCSDT level. All studied beryllium anions are valence bound but the nature of binding is different in Be<sub>2</sub><sup>-</sup> and the two Be<sub>3</sub><sup>-</sup> isomers. The only factor of stabilization of the excess electron in Be<sub>2</sub><sup>-</sup> is the relaxation energy. Be<sub>3</sub><sup>-</sup>(D[infinity]h) is stabilized by the relaxation energy and the Koopmans electrostatic and exchange energies; in Be<sub>3</sub><sup>-</sup>(D3h), the main factors of stabilization are the correlation and relaxation energies. As was revealed in our study, in linear molecules the correlation contribution to the electron binding energy is negative, i.e., it decreases the EA. ©2002 American Institute of Physics.
History: Received 10 April 2002; accepted 29 May 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/3687/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Dv
    Electronic structure of atoms and molecules: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled-cluster theory
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules Ionization potentials, electron affinities, molecular core binding energy
  • 36.40.Cg
    Exotic atoms and molecules; macromolecules; clusters Atomic and molecular clusters Electronic and magnetic properties of clusters
  • YEAR: 2002

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (60)
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For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. F. Fermi and E. Teller, Phys. Rev. 72, 399 (1947).
  2. O. H. Crawford, Proc. R. Soc. London 91, 279 (1967).
  3. W. B. Brown and R. E. Roberts, J. Chem. Phys. 46, 2006 (1967).
  4. J. Simons, Annu. Rev. Phys. Chem. 28, 15 (1977).
  5. W. R. Garrett, J. Chem. Phys. 73, 5721 (1980);
    6. 77, 3666 (1982).
  6. J. Simons and K. D. Jordan, Chem. Rev. 87, 535 (1987).
  7. L. Adamowicz and R. J. Bartlett, J. Chem. Phys. 88, 313 (1988).
  8. D. R. Bates, Adv. At., Mol., Opt. Phys. 27, 1 (1991).
  9. J. Kalcher and A. F. Sax, Chem. Rev. 94, 2219 (1994).
  10. C. Desfrancois, H. Abdoul-Carime, N. Khelifa and J. P. Shermann, Phys. Rev. Lett. 73, 2436 (1994).
  11. G. L. Gutsev and L. Adamowicz, J. Phys. Chem. 102, 9309 (1995).
  12. G. L. Gutsev and R. J. Bartlett, J. Chem. Phys. 105, 8785 (1996).
  13. M. Gutowski, P. Skurski, A. I. Boldyrev, J. Simons, and K. D. Jordan, Phys. Rev. A 54, 1906 (1996).
  14. M. Gutowski and P. Skurski, J. Phys. Chem. B 101, 9143 (1997).
  15. M. Gutowski, P. Skurski, K. D. Jordan, and J. Simons, Int. J. Quantum Chem. 64, 183 (1997).
  16. M. Gutowski, K. D. Jordan, and P. Skurski, J. Phys. Chem. A 102, 2624 (1998).
  17. H. Abdoul-Carime and C. Desfrancois, Eur. Phys. J. D 2, 149 (1998).
  18. M. Gutowski and P. Skurski, Chem. Phys. Lett. 300, 331 (1999).
  19. F. Wang and K. D. Jordan, J. Chem. Phys. 114, 10717 (2001).
  20. J. Simons and P. Skurski, Recent Res. Devel. Phys. Chemistry, Research Signpost, Trivandrum, 2001.
  21. T. Koopmans, Physica E (Amsterdam) 1, 104 (1934).
  22. I. G. Kaplan, Theory of Molecular Interactions (Elsevier, Amsterdam, 1986).
  23. I. G. Kaplan, S. Roszak, and J. Leszczinski, J. Chem. Phys. 113, 6245 (2000).
  24. I. G. Kaplan, S. Roszak, and J. Leszczinski, Adv. Quantum Chem. 40, 257 (2001).
  25. P. Kristensen, V. V. Petrunin, H. H. Andersen, and T. Andersen, Phys. Rev. A 52, R2508 (1995).
  26. J.-J. Hsu and K. T. Chung, Phys. Rev. A 52, R898 (1995).
  27. K. D. Jordan and J. Simons, J. Chem. Phys. 65, 1601 (1976).
  28. K. D. Jordan and J. Simons, J. Chem. Phys. 67, 4027 (1977).
  29. K. D. Jordan and J. Simons, J. Chem. Phys. 77, 5250 (1982).
  30. C. W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 80, 334 (1984).
  31. R. J. Harrison and N. C. Handy, Chem. Phys. Lett. 123, 321 (1986).
  32. R. J. Bartlett, J. P. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
  33. J. D. Watts, I. Cernusak, I. Noga, R. J. Bartlett, C. W. Bauschlicher, Jr., T. J. Lee, A. P. Rendell, and P. Taylor, J. Chem. Phys. 93, 8875 (1990).
  34. W. A. Shirley and G. A. Peterson, Chem. Phys. Lett. 181, 588 (1991).
  35. I. G. Kaplan, J. Hernández-Cobos, I. Ortega-Blake, and O. Novaro, Phys. Rev. A 53, 2493 (1996).
  36. I. Røeggen and J. Almlöf, Int. J. Quantum Chem. 60, 453 (1996).
  37. J. Stárck and W. Meyer, Chem. Phys. Lett. 258, 421 (1996).
  38. J. M. L. Martin, Chem. Phys. Lett. 303, 399 (1999).
  39. R. J. Gdanitz, Chem. Phys. Lett. 312, 578 (1999).
  40. P. O. Löwdin, Adv. Chem. Phys. 2, 207 (1959).
  41. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 99, Development version (Revision B.06+) Gaussian, Inc., Pittsburgh, PA, 1998.
  42. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Symp. 26, 879 (1992).
  43. ACES II, program product of the Quantum Theory Project, University of Florida, J. F. Stanton, J. Gauss, J. D. Watts et al., Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. R. Taylor); and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
  44. G. Schaftenaar, MOLDEN, version 3.4 (CAOS/CAMM Center, the Netherlands, 1998).
  45. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
  46. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
  47. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. von R. Schleyer, J. Comput. Chem. 4, 294 (1983).
  48. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
  49. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
  50. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
  51. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
  52. H. B. Schlegel, J. Chem. Phys. 84, 4530 (1986).
  53. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
  54. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
  55. cc-pVQZ exponents and coefficients for Be were taken from the MOLPRO website, www.tc.bham.ac.uk/molpro
  56. R. Middleton and J. Klein, Phys. Rev. A 60, 3786 (1999).
  57. V. E. Bondybey, Chem. Phys. Lett. 109, 436 (1984).
  58. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Chem. Phys. Lett. 307, 220 (1999).
  59. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Phys. Chem. A 105, 8782 (2001).
  60. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).

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