Ab initio-discrete variable representation calculation of vibrational energy levels

Journal of Chemical Physics

Volumn 105, Issue 18, 1996, Pages 7986-7994

  Kauppi, Esa ^a,b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; LEAST SQUARES APPROXIMATIONS; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; POLYNOMIALS; WATER;

BOND LENGTHS; CURVILINEAR INTERNAL VALENCE COORDINATES; DISCRETE VARIABLE REPRESENTATION; POTENTIAL ENERGY SURFACE;

ELECTRON ENERGY LEVELS;

EID: 0030575687     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472713     Document Type: Article

References (53)

1. See, for example, The Theory of Chemical Reaction Dynamics, edited by D. C. Clary (Reidel, Dordrecht, 1986);
2. Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, edited by A. Laganá (Kluwer, Dortrecht, 1988);
3. Proceedings of Faraday Symposium 23 on Molecular Vibrations, J. Chem. Soc. Faraday Trans. 2 84, No 9 (1988); and Refs. 2 and 3.
4. P. Jensen, J. Mol. Spectrosc. 133, 438 (1989);
5. S. Carter, I. M. Mills, and N. C. Handy, J. Chem. Phys. 99, 4379 (1993);
6. O. L. Polyansky, P. Jensen, and J. Tennyson, J. Chem. Phys. ibid. 101, 7651 (1994).
7. E. Kauppi and L. Halonen, J. Phys. Chem. 94, 5779 (1990).
8. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, New York, 1984).
9. A. R. Hoy, I. M. Mills, and G. Strey, Mol. Phys. 24, 1265 (1972);
10. I. M. Mills, in Specialists Periodical Reports, Theoretical Chemistry, edited by R. N. Dixon (The Chemical Society, London, 1974), Vol. I.
11. J. Simons, J. Phys. Chem. 95, 1017 (1991).
12. J. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (Gaussian Inc., Pittsburgh, 1993).
13. R. J. Bartlett, S. J. Cole, G. D. Purvis, W. C. Ermler, H. C. Hsieh, and I. Shavitt, J. Chem. Phys. 87, 6579 (1987);
14. B. J. Rosenberg, W. C. Ermler, and I. Shavitt, J. Chem. Phys. ibid. 65, 4072 (1976);
15. J. M. L. Martin, J. P. François, and R. Gijbels, J. Chem. Phys. ibid. 96, 7633 (1992);
16. W. Gabriel, E.-A. Reinsch, P. Rosmus, S. Carter, and N. C. Handy, J. Chem. Phys. ibid. 99, 897 (1993).
17. P. Pulay, J.-G. Lee, and J. E. Boggs, J. Chem. Phys. 79, 3382 (1983);
18. B. Weis, S. Carter, P. Rosmus, H.-J. Werner, and P. J. Knowles, J. Chem. Phys. ibid. 91, 2812 (1989);
19. S. Carter and W. Meyer, J. Chem. Phys. ibid. 93, 8902 (1990);
20. P. E. Maslen, N. C. Handy, R. D. Amos, and D. Jayatilaka, J. Chem. Phys. ibid. 97, 4233 (1992);
21. J. M. L. Martin, J.-P. François, and R. Gijbels, J. Mol. Spectrosc. 168, 363 (1994);
22. P. Botschwina, J. Chem. Phys. 95, 4360 (1991);
23. P. Botschwina, J. Chem. Phys. 99, 6217 (1993);
24. P. Botschwina, J. Chem. Phys. 101, 853 (1994);
25. T. J. Lee, J. M. L. Martin, and P. R. Taylor, J. Chem. Phys. ibid. 102, 254 (1995).
26. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
27. D. Papoušek and M. R. Aliev, Molecular Vibrational Rotational Spectra (Academia, Prague, 1982).
28. M. Born and R. Oppenheimer, Ann. Phys. 87, 457 (1927).
29. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (Dover, New York, 1984).
30. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Comperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN 92, Revision E.2, Gaussian Inc., Pittsburgh, PA, 1992.
31. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985);
32. Z. Bačić and J. C. Light, J. Chem. Phys. ibid. 85, 4594 (1986).
33. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
34. J. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
35. H. Wei and T. Carrington, Jr., J. Chem. Phys. 97, 3029 (1992).
36. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 55, 356 (1975);
37. R. Bartholomae, D. Martin, and B. T. Sutcliffe, J. Mol. Spectrosc. ibid. 87, 367 (1981).
38. R. J. Whitehead and N. C. Handy, J. Mol. Spectrosc. 59, 459 (1976).
39. S. Carter and N. C. Handy, Mol. Phys. 47, 1445 (1982).
40. S. Carter and N. C. Handy, Comput. Phys. Rep. 5, 115 (1986).
41. T. Lukka and E. Kauppi, J. Chem. Phys. 103, 6861 (1995).
42. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions (Dover, New York, 1965).
43. C. Mündel and W. Domcke, J. Phys. B 17, 3593 (1984).
44. P. M. Morse, Phys. Rev. 34, 57 (1929).
45. N. C. Handy and A. M. Lee, Chem. Phys. Lett. 252, 425 (1996).
46. Quantities, Units and Symbols in Physical Chemistry, 2nd ed., edited by I. Mills, T. Cvitaš, K. Homann, N. Kallay, and K. Kuchitsu (Blackwell, Oxford, 1993).
47. E. Kauppi, Chem. Phys. Lett. 229, 661 (1994).
48. J. Tennyson and B. T. Sutcliffe, J. Chem. Phys. 77, 4061 (1982).
49. P. R. Bunker, Molecular Symmetry and Spectroscopy (Academic, New York, 1979).
50. C. Camy-Peyret and J.-M. Flaud, Mol. Phys. 32, 523 (1976).
51. J.-M. Flaud and C. Camy-Peyret, J. Mol. Spectrosc. 51, 142 (1974).
52. S. Carter and N. C. Handy, J. Chem. Phys. 87, 4294 (1987).
53. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. T. Flannery, Numerical Recipes in Fortran: The Art of Scientific Computing (Cambridge University Press, New York, 1992).