Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Implementation of analytical first derivatives for evaluation of the many-body nonadiabatic wave function with explicitly correlated Gaussian functions
A nonadiabatic many-particle wave function is generated using an expansion in terms of explicitly correlated Gaussian-type basis functions. In this approach, motions of all particles are correlated at...
Next Article
Validity of additivity approximations used in GAUSSIAN-2 theory
Three additivity approximations used in GAUSSIAN-2 (G2) theory to compute effective QCISD(T)/6-311+G(3df,2p) energies for molecular systems are investigated by carrying out full QCISD(T)/6-311+G(3df,2...

A coupled-cluster study of the electron affinity of the oxygen atom

J. Chem. Phys. 96, 9025 (1992); doi:10.1063/1.462260

Issue Date: 15 June 1992

You are not logged in to this journal. Log in

Douglas L. Strout and Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77251-1892
Despite quantum chemists' best efforts, a highly accurate ab initio prediction of the electron affinity of atomic oxygen has remained elusive. In this study the coupled cluster method including all single, double, and perturbative triple excitations [CCSD(T)] is employed in conjunction with very large uncontracted Gaussian basis sets. A systematic shell-by-shell optimization at this level of theory leads to an optimal 23s26p10d5f3g basis set. Second-order configuration interaction (SOCI) calculations are also carried out and the coupled cluster results are found to be in good agreement with them. Our best theoretical prediction (1.415 eV) is 0.047 eV smaller than the experimental result but still marks a substantial improvement over previous high-quality calculations. The potential sources of error in our predictions are discussed. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 January 1992; accepted 13 March 1992
Permalink: http://link.aip.org/link/?JCPSA6/96/9025/1
BUY THIS ARTICLE   (US$28)
Download PDF (541 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.20.-d
    Electronic structure of atoms and molecules: theory Specific calculations and results
  • YEAR: 1992

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

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

REFERENCES (26)
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, 26 (1974).
  2. H. Hotop and W. C. Lineberger, J. Phys. Chem. Ref. Data 4, 539 (1975).
  3. B. H. Botch and T. H. Dunning, Jr., J. Chem. Phys. 76, 6046 (1982).
  4. C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and P. R. Taylor, J. Chem. Phys. 85, 3407 (1986).
  5. K. Raghavachari, J. Chem. Phys. 82, 4142 (1985).
  6. J. Cizek, J. Chem. Phys. 45, 4256 (1966).
  7. J. A. Pople, P. von R. Schleyer, J. Kaneti, and G. W. Spitznagel, Chem. Phys. Lett. 145, 359 (1988).
  8. P. M. W. Gill, J. A. Pople, L. Radom, and R. H. Nobes, J. Chem. Phys. 89, 7307 (1988), and references therein.
  9. M. Yoshimine, F. Sasaki, T. Noro, and M. Sekiya, Chem. Phys. Lett. 66, 1157 (1991).
  10. D. Feller and E. R. Davidson, J. Chem. Phys. 82, 4135 (1985).
  11. D. Feller and E. R. Davidson, J. Chem. Phys. 90, 1024 (1989).
  12. D. Feller and K. Ruedenberg, Theor. Chim. Acta 52, 231 (1979).
  13. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979).
  14. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
  15. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
  16. K. Raghavachari, Annu. Rev. Phys. Chem. 42, 615 (1991).
  17. C. W. Bauschlicher and S. R. Langhoff, Science 254, 394 (1991).
  18. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
  19. H. F. Schaefer, Ph.D. thesis, Stanford University, 1969.
  20. C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Adv. Chem. Phys. 77, 103 (1990).
  21. R. S. Grev and H. F. Schaefer, J. Chem. Phys. (in press).
  22. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
  23. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988).
  24. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 94, 442 (1991).
  25. G. E. Scuseria, Chem. Phys. Lett. 176, 423 (1991).
  26. P. Saxe, D. J. Fox, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 77, 5584 (1982).

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