Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Quantum mechanics of small Ne, Ar, Kr, and Xe clusters
We compute energy levels and wave functions of Ne, Ar, Kr, and Xe trimers, modeled by pairwise Lennard-Jones potentials, using the discrete variable representation (DVR) and the successive diagonaliza...
Next Article
Electronic states of Ga4 and In4
Complete active space–multiconfiguration self-consistent-field (CAS–MCSCF) followed by configuration interaction calculations, which included up to 250 000 configurations, are carried out ...

The dipole moment of carbon monoxide

J. Chem. Phys. 94, 6660 (1991); doi:10.1063/1.460293

Issue Date: 15 May 1991

You are not logged in to this journal. Log in

Gustavo E. Scuseria
Department of Chemistry and Rice Quantum Institute, Houston, Texas 77251-1892

Michael D. Miller
IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California 95120-6099

Frank Jensen and Jan Geertsen
Department of Chemistry, Odense University, DK-5230 Odense M, Denmark
The dipole moment of CO has been calculated with many-body perturbation theory (MBPT) and coupled cluster (CC) methods using basis sets which have been optimized at the MBPT-2 level. It is demonstrated that triple excitations as well as g-type functions in the basis set are crucial to obtain satisfactory agreement with experiment. The most reliable prediction (0.125 D) is obtained at the CCSD(T) (coupled cluster including all single, double, and connected triple excitations, perturbatively) level of theory using a 10s9p4d2f1g basis set (160 basis functions). This result is in excellent agreement with the experimental value of 0.122 D. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 26 November 1990; accepted 28 January 1991
Permalink: http://link.aip.org/link/?JCPSA6/94/6660/1
BUY THIS ARTICLE   (US$28)
Download PDF (507 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
  • 35.20.My
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • YEAR: 1990-91

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 (14)
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. L. Laaksonen, P. Pyykkö, and D. Sundholm, Comp. Phys. Rep. 4, 313 (1986).
  2. J. S. Muenter, J. Mol. Spectrosc. 55, 490 (1975).
  3. D. Feller, C. M. Boyle, and E. R. Davidson, J. Chem. Phys. 86, 3224 (1987).
  4. M. J. Frisch and J. E. Del Bene, Int. J. Quantum Chem. 23, 363 (1989).
  5. R. J. Bartlett, Annu. Rev. Phys. Comm. 32, 359 (1981);
  6. S. A. Kucharski and R. J. Bartlett, Adv. Quantum Chem. 18, 281 (1986).
  7. GAUSSIAN 86, M. J. Frisch, J. S. Binkley, H. B. Schlegel, K. Raghavachari, C. F. Melius, R. L. Martin, J. J. P. Steward, F. W. Bobrowicz, C. M. Rohlfing, L. R. Kahn, D. J. DeFrees, R. Seeger, R. A. Whiteside, D. J. Fox, E. M. Fleuder, and J. A. Pople (Carnegie-Mellon Quantum Chemistry Publishing Unit, Pittsburg PA).
  8. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer, J. Chem. Phys. 89, 7382 (1988);
    9. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 146, 23 (1988);
    G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988);
    A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987);
    G. E. Scuseria, ibid. 94, 442 (1991).
  9. F. B. van Duijneveldt, IBM Technical Report No. RJ945, 1971.
  10. D. Feller and E. R. Davidson, J. Chem. Phys. 82, 4135 (1985);
    11. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, ibid. 72, 650 (1980);
    M. J. Frisch, J. A. Pople, and J. S. Binkley, ibid. 80, 3265 (1989).
  11. H.-J. Werner and W. Meyer, J. Mol. Spectrosc. 31, 855 (1976).
  12. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
  13. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970);
    14. T. H. Dunning and P. J. Hay, Modern Theoretical Chemistry (Plenum, New York, 1971), Vol. 3, p. 1.
  14. Additional diffuse s,p, and d function exponents are 0.038 30, 0.028 65, 0.187 50 for C, and 0.071 15, 0.053 40, 0.212 50 for O.
  15. T. J. Lee and G. E. Scuseria, J. Chem. Phys. 93, 489 (1990);
    16. G. E. Scuseria and T. J. Lee, ibid. 93, 5851 (1990);
    G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).

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