Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides
Multireference configuration interaction calculations (valence electrons only) based on generalized valence bond (GVB) and complete active space (CAS) self-consistent field wave functions are used to ...
Next Article
Theoretical study of the visible and ultraviolet spectra of chromyl chloride (CrO2Cl2)
The excitation spectrum of chromyl chloride (CrO2Cl2) is studied theoretically by the symmetry adapted cluster-configuration interaction (SAC-CI) method. The calculated spectrum agrees well with the o...

Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides

J. Chem. Phys. 99, 1930 (1993); doi:10.1063/1.465307

Issue Date: 1 August 1993

You are not logged in to this journal. Log in

Kirk A. Peterson, Rick A. Kendall, and Thom H. Dunning, Jr.
Molecular Science Research Center, Pacific Northwest Laboratoryb) Richland, Washington 99352
Potential energy functions have been calculated for the electronic ground states of the first row diatomic hydrides BH, CH, NH, OH, and HF using single- (HF+1+2) and multi- (GVB+1+2 and CAS+1+2) reference internally contracted single and double excitation configuration interaction (CI) wave functions. The convergence of the derived spectroscopic constants and dissociation energies with respect to systematic increases in the size of the one-particle basis set has been investigated for each method using the correlation consistent basis sets of Dunning and co-workers. The effect of augmenting the basis sets with extra diffuse functions has also been addressed. Using sets of double (cc-pVDZ) through quintuple (cc-pV5Z) zeta quality, the complete basis set (CBS) limits for Ee, De, re, and omegae have been estimated for each theoretical method by taking advantage of the regular convergence behavior. The estimated CBS limits are compared to the available experimental results, and the intrinsic errors associated with each theoretical method are discussed. The potential energy functions obtained from GVB+1+2 and CAS+1+2 calculations are observed to yield very comparable spectroscopic constants, with errors in De ranging from 0.4 kcal/mol for BH to 2.9 kcal/mol for HF. The contraction errors associated with the internally contracted multireference CI have also been calculated for each species; while found to increase from BH to HF, they are, in general, small for all calculated spectroscopic constants. For the cc-pVDZ basis sets, spectroscopic constants have also been determined from full CI calculations. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 11 January 1993; accepted 22 April 1993
Permalink: http://link.aip.org/link/?JCPSA6/99/1930/1
BUY THIS ARTICLE   (US$24)
Download PDF (1771 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 34.20.Mq
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Potential energy surfaces for collisions
  • YEAR: 1993

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 (46)
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. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
  2. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
  3. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
  4. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
  5. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 99, 1914 (1993).
  6. K. A. Peterson and T. H. Dunning, Jr. (to be published).
  7. D. E. Woon and T. H. Dunning, Jr. (to be published).
  8. MOLPR092 is a suite of ab initio programs written by H.-J. Werner and P. J. Knowles with contributions by J. Almlöf, R. D. Amos, M. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. A. Peterson, R. M. Pitzer, E.-A. Reinsch, A. J. Stone, and P. R. Taylor.
  9. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
  10. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
  11. R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J.-G. Zhao, Int. J. Quantum Chem. Symp. 22, 149 (1988).
  12. R. C. Raffenetti, J. Chem. Phys. 58, 4452 (1973).
  13. The correlation consistent and augmented correlation consistent basis sets for the first and second row atoms (including hydrogen and helium) may be downloaded via anonymous ftp through pnlg.pnl.gov in directory ccbasis.
  14. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
  15. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
  16. J. Almlöf, B. J. DeLeeuw, P. R. Taylor, C. W. Bauschlicher, Jr., and P. Siegbahn, Int. J. Quantum Chem. Symp. 23, 345 (1989).
  17. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 94, 1264 (1991).
  18. H. J. Silverston and O. Sinanoglu, J. Chem. Phys. 44, 1899 (1966).
  19. C. W. Bauschlicher, Jr., S. R. Langhoff, and P. R. Taylor, J. Chem. Phys. 88, 2540 (1988).
  20. H.-J. Werner and P. J. Knowles, Theor. Chim. Acta 78, 175 (1990).
  21. K. A. Peterson and H.-J. Werner, J. Chem. Phys. 96, 8948 (1992).
  22. K. A. Peterson and H.-J. Werner, J. Chem. Phys. (in press).
  23. J. L. Dunham, Phys. Rev. 41, 721 (1932).
  24. D. Feller, J. Chem. Phys. 96, 6104 (1992).
  25. S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993).
  26. D. E. Woon, Chem. Phys. Lett. 204, 29 (1993).
  27. C. E. Moore, Atomic Energy Levels (Office of Standard Reference Data, National Bureau of Standards, Washington, D.C., 1971), Natl. Stand. Ref. Data Ser., Natl. Bur. Stand Circ. No. 35.
  28. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand, Princeton, 1979).
  29. C. W. Bauschlicher, Jr., S. R. Langhoff, and P. R. Taylor, J. Chem. Phys. 93, 502 (1990).
  30. K. A. Peterson and T. H. Dunning, Jr. (to be published).
  31. D. P. Chong and S. R. Langhoff, J. Chem. Phys. 84, 5606 (1986).
  32. R. Ahlrichs, P. Scharf, and C. Ehrhardt, J. Chem. Phys. 82, 890 (1985).
  33. C. W. Bauschlicher, Jr. and S. R. Langhoff, Chem. Phys. Lett. 177, 133 (1991).
  34. C. W. Bauschlicher, Jr. and S. R. Langhoff, Chem. Phys. Lett. 135, 67 (1987).
  35. A. Hofzumahaus and F. Stuhl, J. Chem. Phys. 82, 5519 (1985).
  36. S. R. Langhoff, C. W. Bauschlicher, Jr., and P. R. Taylor, J. Chem. Phys. 86, 6992 (1987).
  37. S. R. Langhoff, C. W. Bauschlicher, Jr., and P. R. Taylor, J. Chem. Phys. 91, 5953 (1989).
  38. J. M. L. Martin, J. Chem. Phys. 97, 5012 (1992).
  39. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
  40. P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111, 315 (1984).
  41. P. J. Knowles and N. C. Handy, Comp. Phys. Commun. 54, 75 (1989).
  42. S. R. Langhoff, C. W. Bauschlicher, Jr., and P. R. Taylor, J. Chem. Phys. 86, 6992 (1987).
  43. C. W. Bauschlicher, Jr., S. R. Langhoff, and P. R. Taylor, Adv. Chem. Phys. 77, 103 (1990).
  44. C. W. Bauschlicher, Jr. and S. R. Langhoff, Chem. Rev. 91, 701 (1991).
  45. J. E. Del Bene, D. H. Aue, and I. Shavitt, J. Am. Chem. Soc. 114, 1631 (1992).
  46. J. E. Del Bene, Int. J. Quantum Chem. Symp. 26, 527 (1992).

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