Calculation of vibrational (J=0) excitation energies and band intensities of formaldehyde using the recursive residue generation method

Journal of Chemical Physics

Volumn 104, Issue 20, 1996, Pages 7807-7820

  Poulin, Nicolas M ^a   Bramley, Matthew J ^a   Carrington Jr , Tucker ^a   Kjaergaard, Henrik G ^b   Henry, Bryan R ^b  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b UNIVERSITY OF GUELPH   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001227531     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471529     Document Type: Article

References (68)

1. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
2. Z. Bačić and J. C. Light, J. Chem. Phys. 86, 3065 (1987).
3. S. Carter and N. C. Handy, Comp. Phys. Rep. 5, 115 (1986).
4. S. Carter and W. Meyer, J. Chem. Phys. 93, 8902 (1990).
5. M. J. Bramley and N. C. Handy, J. Chem. Phys. 98, 1378 (1993).
6. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 250 (1950).
7. C. C. Paige, Ph.D. thesis, University of London, 1971.
8. J. Cullum and R. A. Willoughby, J. Comput. Phys. 44, 329 (1981).
9. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations (Birkhäuser, Boston, 1985), Vol. I, Chap. 4.
10. A. McNichols and T. Carrington, Jr., Mol. Phys. 71, 1155 (1990).
11. A. McNichols and T. Carrington, Jr., Chem. Phys. Lett. 202, 464 (1993).
12. G. Charron and T. Carrington, Jr., Mol. Phys. 79, 13 (1979).
13. M. J. Bramley and T. Carrington, Jr., J. Chem. Phys. 99, 8519 (1993).
14. M. J. Bramley, J. W. Tromp, T. Carrington, Jr., and G. C. Corey, J. Chem. Phys. 100, 6175 (1994).
15. M. J. Bramley and T. Carrington, Jr., J. Chem. Phys. 101, 8494 (1994).
16. M. J. Bramley, G. C. Corey, and I. P. Hamilton, J. Chem. Phys. 103, 9705 (1995).
17. A. Nauts and R. E. Wyatt, Phys. Rev. Lett. 81, 2238 (1983).
18. A. Nauts and R. E. Wyatt, Phys. Rev. A 30, 872 (1984).
19. R. E. Wyatt and D. S. Scott, in Large Scale Eigenvalue Problems, edited by J. Cullum and R. A. Willoughby (Elsevier Science, Amsterdam, 1986), p. 67.
20. R. E. Wyatt, in Lasers, Molecules and Methods, edited by J. O. Hirschfelder, R. E. Wyatt, and R. D. Coalson, Adv. Chem. Phys. LXXIII, 231 (1989).
21. H. Köppel, W. Domcke, and L.S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
22. E. Haller and H. Köppel, in Large Scale Eigenvalue Problems, edited by J. Cullum and R. A. Willoughby (Elsevier Science, Amsterdam, 1986), p. 163.
23. J.-C. Brunet, R. A. Friesner, R. E. Wyatt, and C. Leforestier, Chem. Phys. Lett. 153, 425 (1988).
24. C. Iung and C. Leforestier, J. Chem. Phys. 90, 3198 (1989).
25. R. A. Friesner, J. A. Bentley, M. Menou, and C. Leforestier, J. Chem. Phys. 99, 324 (1993).
26. J. Atikainen, R. Friesner, and C. Leforestier, J. Chem. Phys. 102, 1270 (1995).
27. J. E. Echave and D. C. Clary, Chem. Phys. Lett. 190, 225 (1992).
28. H. Wei and T. Carrington, Jr., J. Chem. Phys. 97, 3029 (1992).
29. R. A. Friesner, R. E. Wyatt, C. Hempel, and B. Criner, J. Comput. Phys. 64, 220 (1986).
30. G.C. Corey, J. W. Tromp, and D. Lemoine, in Numerical Grid Methods and Their Applications to Schrödinger's Equation, edited by C. Cerjan (Kluwer Academic, Boston, 1993).
31. U. Manthe and H. Köppel, J. Chem. Phys. 93, 345 (1990).
32. C. R. Le Sueur, S. Miller, J. Tennyson, and B. T. Sutcliffe, Comput. Phys. Comm. 74, 193 (1993).
33. F. T. Smith, Phys. Rev. Lett. 45, 1157 (1980).
34. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys. 82, 4155 (1985).
35. K. Yamada, T. Nakagawa, K. Kuchitsu, and Y. Morino, J. Mol. Spectrosc. 38, 70 (1971).
36. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
37. B. R. Johnson and W. P. Reinhardt, J. Chem. Phys. 85, 4538 (1986).
38. 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. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defress, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN 92, Revision E.I, Gaussian Inc., Pittsburgh, 1992.
39. CRC Handbook of Chemistry and Physics (CRC, Boca Raton, 1992), 73rd ed.
40. H. G. Kjaergaard and B. R. Henry, Mol. Phys. 83, 1099 (1994).
41. H. G. Kjaergaard, D. M. Turnbull, and B. R. Henry, J. Chem. Phys. 99, 9438 (1993).
42. D. M. Turnbull, H. G. Kjaergaard, and B. R. Henry, Chem. Phys. 195, 129 (1995).
43. H. G. Kjaergaard, J. D. Goddard, and B. R. Henry, J. Chem. Phys. 95, 5556 (1991).
44. We used the software "Mathematica" in A System for Doing Mathematics by Computer, edited by S. Wolfram (Addison-Wesley, Redwood City, 1991), 2nd ed.
45. P. R. Bunker, Molecular Symmetry and Spectroscopy (Academic, New York, 1979), Chap. 7.
46. E. B. Wilson, Jr, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Roman Vibrational Spectra (Dover, New York, 1980), Appendix II.
47. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
48. G. Strang, Introduction to Applied Mathematics (Wellesley-Cambridge, Wellesley, 1986), pp. 419-424.
49. R. M. Whitnell and J. C. Light, J. Chem. Phys. 89, 3674 (1988).
50. H. G. Kjaergaard, B. R. Henry, H. Wei, S. Lefebvre, T. Carrington, Jr., O. S. Mortensen, and M. L. Sage, J. Chem. Phys. 100, 6228 (1994).
51. S. E. Choi and J. C. Light, J. Chem. Phys. 97, 7031 (1992).
52. L. A. Pugh and K. N. Rao, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao (Academic, New York, 1976), Vol. II, Chap. 4.
53. I. M. Mills, "Symbols and Units for Absorption Coefficients and Band Intensities," private notes (1991).
54. T. Nakanaga, S. Kondo, and S. Saeki, J. Chem. Phys. 76, 3860 (1982).
55. L. S. Rothman, R. R. Gamache, R. H. Tipping, C. P. Rinsland, M. A. H. Smith, D. C. Benner, V. M. Devi, J.-M. Flaud, C. Camy-Peyret, A. Perrin, A. Goldman, S. T. Massie, L. R. Brown, and R. A. Toth, J. Quant. Spectr. Rad. Tr. 48, 469 (1992).
56. M. Dang-Nhu, J.-C. Deroche, and M. Allegrini, J. Chem. Phys. 89, 3407 (1988).
57. U. G. Jørgensen and P. Jensen, J. Mol. Spectrosc. 161, 219 (1993).
58. I. M. Mills, Quantities, Units and Symbols in Physical Chemistry (Blackwell Scientific, Oxford, 1988).
59. W. H. Green, Jr., A. Willetts, D. Jayatilaka, and N. C. Handy, Chem. Phys. Lett. 169, 127 (1990).
60. L. S. Rothman, A. Goldman, J. R. Gillis, R. H. Tipping, L. R. Brown, J. S. Margolis, A. G. Maki, and L. D. Young, Appl. Opt. 20, 1323 (1981);
61. L. S. Rothman, R. R. Gamache, A. Goldman, L. R. Brown, R. A. Toth, H. M. Pickett, R. L. Poynter, J.-M. Flaud, C. Camy-Peyret, A. Barbe, N. Husson, C. P. Rinsland, and M. A. H. Smith, Appl. Opt. 26, 4058 (1987).
62. D. E. Reisner, R. W. Field, J. L. Kinsey, and H.-L. Dai, J. Chem. Phys. 80, 5968 (1984).
63. J. M. L. Martin, T. J. Lee, and P. R. Taylor, J. Mol. Spectrosc. 160, 105 (1993).
64. H. G. Kjaergaard and B. R. Henry, J. Chem. Phys. 96, 4841 (1992).
65. R. J. Bouwens, J. A. Hammerschmidt, M. M. Grzeskowiak, T. A. Stegink, P. M. Yorba, and W. F. Polik, J. Mol. Spectrosc. (in press).
66. S. Carter, N. Pinnavaia, and N. Handy, Chem. Phys. Lett. 240, 400 (1995).
67. D. C. Burleigh, A. B. McCoy, and E. L. Sibert III, J. Chem. Phys. (in press).
68. P.-N. Roy and T. Carrington, Jr., J. Chem. Phys. 103, 5600 (1995).