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A class of curvilinear coordinates for describing molecular vibrations is presented. The coordinates are parametrized by their curvature. Eigenvalues and eigenfunctions for three model Hamiltonians ha...
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The calculation of electric dipole moments from the polarization propagator. Theory and application

J. Chem. Phys. 91, 364 (1989); doi:10.1063/1.457468

Issue Date: 1 July 1989

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Jan Geertsen and Frank Jensen
Department of Chemistry, Odense University, DK-5230 Odense M, Denmark

Gustavo E. Scuseria
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
A method for computation of dipole moments from the polarization propagator is presented and applied to the H2O molecule. Using extended basis sets it is shown that the coupled cluster singles doubles polarization propagator approximation (CCSDPPA) reproduces the experimental dipole moment to a high degree of accuracy The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 26 September 1988; accepted 14 March 1989
Permalink: http://link.aip.org/link/?JCPSA6/91/364/1
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KEYWORDS and PACS

Keywords
PACS
  • 35.20.My
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • 31.20.Gm
    Electronic structure of atoms and molecules: theory Specific calculations and results Other accurate, or nearly ab initio calculations (MNDO method, SAMO method, etc.)
  • YEAR: 1988-89

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (27)
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  1. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, London, 1973).
  2. P. Jargensen and J. Simons, Second Quantization-based Methods in Quantum Chemistry (Academic, New York, 1981).
  3. See, e.g., K. H. Yang, Ann. Phys. 101, 62 (1976).
  4. See, e.g., J. D. Memory, Quantum Theory of Magnetic Resonance Parameters (McGraw-Hill, New York, 1968).
  5. G. P. Arrighini, M. Maestro, and R. Moccia, J. Chem. Phys. 49, 882 (1968).
  6. J. Geertsen and J. Oddershede, Chem. Phys. 90, 301 (1984).
  7. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comp. Phys. Rep. 2, 33 (1984).
  8. J. Geertsen and J. Oddershede, J. Chem. Phys. 85, 2112 (1986).
  9. J. Geertsen, J. Oddershede, and G. E. Scuseria, Int. J. Quantum Chem. Symp. 21, 475 (1987).
  10. J. Geertsen, Adv. Quantum Chem. (in press).
  11. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
  12. F. B. van Duijneveldt, IBM Technical Report No. RJ945 (1971).
  13. P. Lazzaretti and R. Zanasi, J. Chem. Phys. 83, 1218 (1985).
  14. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
  15. R. M. Stevens, R. M. Pitzer, and W. N. Lipscomb, J. Chem. Phys. 38, 550 (1963).
  16. J. A. Pople, S. Binkley, and R. Seeger, Int. J. Quantum Chem. Symp. 10, 1 (1976).
  17. R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
  18. R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
  19. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981) and references therein.
  20. J. E. Rice, R. D. Amos, N. C. Handy, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. 85, 963 (1986).
  21. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. 87, 5361 (1987).
  22. G. E. Scuseria, A. C. Scheiner, T. J. Lee, and H. F. Schaefer III, Int. J. Quantum Chem. Symp. 21, 495 (1987).
  23. S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973).
  24. F. Jensen, G. E. Scuseria, and J. Geertsen (unpublished results);
  25. see also Table III.
  26. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
  27. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 146, 23 (1988).
  28. S. Canuto, W. Duch, J. Geertsen, F. Müller-Plathe, J. Oddershede, and G. E. Scuseria, Chem. Phys. Lett. 147, 435 (1988).

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