Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Cumulant expansion of the free energy: Application to free energy derivatives and component analysis
The free-energy change in a system represented by an empirical energy function, when calculated by thermodynamic integration from the initial to the final state, can be expressed as a sum of ``free-en...
Next Article
Dynamics of coarse-grained helical wormlike chains. II. Eigenvalue problems
The eigenvalue problem for the matrix representation of the diffusion operator appearing in the diffusion equation previously derived for the coarse-grained helical wormlike (HW) chain model is consid...

Møller–Plesset perturbation theory applied to vibrational problems

J. Chem. Phys. 105, 11261 (1996); doi:10.1063/1.472922

Issue Date: 22 December 1996

You are not logged in to this journal. Log in

Lawrence S. Norris
Departments of Biomedical Engineering and Chemistry, Northwestern University, Evanston, Illinois 60208

Mark A. Ratner and Adrian E. Roitberg
Department of Chemistry, Northwestern University, Evanston, Illinois 60208

R. B. Gerber
Department of Physical Chemistry and The Fritz Haber Research Center, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
Department of Chemistry, University of California-Irvine, Irvine, California 92717
Møller–Plesset perturbation theory is employed to improve the accuracy of static mean field computations in molecular vibration problems. This method is a simple and efficient way to get nearly exact frequencies for few-mode model potentials. For more realistic potentials representing the dynamics of water and formaldehyde, the Møller–Plesset treatment works equally as well. However, we find in general that MP2 level corrections give very accurate energies and additional corrections by higher level terms in the MP series are not substantial. Moreover, we find that for reference states on high energy manifolds degeneracies can result when higher level terms are included in the series. We discuss several ways to remove these degeneracies. ©1996 American Institute of Physics.
History: Received 26 June 1996; accepted 16 September 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/11261/1
BUY THIS ARTICLE   (US$24)
Download PDF (152 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 31.10.+z
    Electronic structure of atoms, molecules and their ions: theory Theory of electronic structure, electronic transitions, and chemical binding
  • 31.15.Md
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • YEAR: 1996

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. H. Sellers, J. Mol. Spect. 92, 361 (1983).
  2. C. Lung and C. Leforestier, J. Chem. Phys. 102, 8453 (1995).
  3. D. H. Zhang, Q. Wu, J. Z. Zhang, M. von Dirke, and Z. Bacic, J. Chem. Phys. 102, 2315 (1995).
  4. M. Mandziuk and Z. Bacic, J. Chem. Phys. 101, 2126 (1994).
  5. M. Mandziuk, Z. Bacic, T. Droz, and S. Leutwyler, J. Chem. Phys. 100, 52 (1994).
  6. J. A. Bentley, R. E. Wyatt, M. Menou, and C. Leforestier, J. Chem. Phys. 97, 4255 (1992).
  7. D. A. Mazziotti, K. M. Mishra, and H. A. Rabitz, J. Phys. Chem. 99, 112 (1995).
  8. M. Aoyagi, S. K. Gray, and M. J. Davis, J. Opt. Sci. Am. B Opt. Phys. 7, 1859 (1990).
  9. J. S. Hutchinson, J. Chem. Phys. 82, 22 (1985).
  10. M. J. Bramley and T. Carrington, J. Chem. Phys. 101, 8494 (1994).
  11. M. R. M. Witwit, Indian J. Phys. B 68B, 139 (1994).
  12. M. J. Bramley and N. C. Handy, J. Chem. Phys. 98, 1378 (1993).
  13. Z. Bacic, J. Chem. Phys. 95, 3456 (1991).
  14. R. B. Gerber and M. A. Ratner, Adv. Chem. Phys. 70, 97 (1988).
  15. A. E. Roitberg, R. B. Gerber, R. Elber, and M. A. Ratner, Science 268, 1319 (1995).
  16. V. Buch, R. B. Gerber, and M. A. Ratner, Chem. Phys. Lett. 101, 44 (1983).
  17. M. A. Ratner, R. B. Gerber, and V. Buch, Chem. Phys. 53, 345 (1983).
  18. H. Romanowski and J. M. Bowman, Chem. Phys. Lett. 110, 235 (1984).
  19. M. A. Ratner, R. B. Gerber, T. R. Horn, and C. J. Williams, Adv. Mol. Vib. Coll. Dyn. 1A, 215 (1991).
  20. J. M. Bowman, Acc. Chem. Res. 19, 202 (1986).
  21. S. M. Blinder, Am. J. Phys. 33, 431 (1965).
  22. M. A. Ratner and R. B. Gerber, J. Phys. Chem. 90, 20 (1986).
  23. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (Dover, New York, 1954), p. 307.
  24. M. Diem, Introduction to Modern Vibrational Spectroscopy (Wiley, New York, 1993), Chap. 3.
  25. M. Diem, J. Chem. Edu. 68, 35 (1990).
  26. G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).
  27. K. M. Dunn, J. E. Boggs, and P. Pulay, J. Chem. Phys. 85, 5838 (1986).
  28. The superscripts on Qk and Qj are exponents. The superscripts on phi denote wave function for mode k.
  29. Z. Bacic, Ann. Rev. Phys. Chem. 40, 469 (1989).
  30. G. G. Balint-Kurti and P. Pulay, J. Mol. Struct. (Theochem) 341, 1 (1995).
  31. E. R. Davidson, Comp. Phys. Comm. 53, 49 (1989).
  32. J. S. Binkley and J. A. Pople, Int. J. Quant. Chem. 9, 229 (1975).
  33. A. Szabo and N. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989), p. 322.
  34. I. Levine, Quantum Chemistry (Prentice-Hall, New York, 1993), p. 222.
  35. J. M. Bowman, J. Chem. Phys. 68, 607 (1978).
  36. K. M. Christoffel and J. M. Bowman, Chem. Phys. Lett. 85, 220 (1982).
  37. E. Kaupi and L. Halonen, J. Phys. Chem. 94, 5779 (1990).
  38. H. Romanowski and J. M. Bowman, POLYMODE (QCPE496), QCPE Bull. 5 (1982);
    39. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
  39. D. A. Jelski, R. H. Haley, and J. M. Bowman, J. Comp. Chem. 14, 1645 (1996).
  40. S. Carter, N. Pinnavaia, and N. C. Handy, Chem. Phys. Lett. 240, 400 (1995).
  41. R. J. Bouwens, J. A. Hammerschmidt, M. M. Grzeskowiak, T. A. Stegink, P. M. Yorba, and W. F. Polik, J. Mol. Spect. (in press);
    42. C. D. Emery, K. S. Overway, R. J. Bouwens, and W. F. Polik, J. Chem. Phys. 103, 5729 (1995).
  42. P. J. Bruna, M. R. J. Hachey, and F. Grein, J. Phys. Chem. 99, 16 576 (1995).
  43. J. M. Martin and T. J. Lee, J. Mol. Spect. 160, 105 (1993).
  44. J. O. Jung and R. B. Gerber, J. Chem. Phys. 105, 10682 (1996), this issue.
  45. K. M. Kuhler, D. G. Truhlar, and A. D. Isaacson, General Method For Removing Resonance Singularities In Quantum Mechanical Perturbation Theory, UMSI Research Report 95/139, 1995
  46. X. Assfeld, J. E. Almlof, and D. G. Truhlar, Chem. Phys. Lett. 241, 438 (1995).

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