Intermolecular vibrations and asymmetric-top pendular states in 1-naphthol-H20 and -NH3

Journal of Chemical Physics

Volumn 112, Issue 10, 2000, Pages 4527-4535

  Kim, Wousik ^a   Lee, Soohyun ^a   Felker, Peter M ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000900954     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481013     Document Type: Article

References (48)

1. V. A. Venturo and P. M. Felker, J. Phys. Chem. 97, 4882 (1993); 99, 748 (1993); M. W. Schaeffer, P. M. Maxton, and P. M. Felker, Chem. Phys. Lett. 224, 544 (1994); P. M. Maxton, M. W. Schaeffer, and P. M. Felker ibid. 241. 603 (1995); M. W. Schaeffer, W. Kim, P. M. Maxton, J. Romascan, and P. M. Felker ibid. 242, 632 (1995).
2. V. A. Venturo and P. M. Felker, J. Phys. Chem. 97, 4882 (1993); 99, 748 (1993); M. W. Schaeffer, P. M. Maxton, and P. M. Felker, Chem. Phys. Lett. 224, 544 (1994); P. M. Maxton, M. W. Schaeffer, and P. M. Felker ibid. 241. 603 (1995); M. W. Schaeffer, W. Kim, P. M. Maxton, J. Romascan, and P. M. Felker ibid. 242, 632 (1995).
3. V. A. Venturo and P. M. Felker, J. Phys. Chem. 97, 4882 (1993); 99, 748 (1993); M. W. Schaeffer, P. M. Maxton, and P. M. Felker, Chem. Phys. Lett. 224, 544 (1994); P. M. Maxton, M. W. Schaeffer, and P. M. Felker ibid. 241. 603 (1995); M. W. Schaeffer, W. Kim, P. M. Maxton, J. Romascan, and P. M. Felker ibid. 242, 632 (1995).
4. V. A. Venturo and P. M. Felker, J. Phys. Chem. 97, 4882 (1993); 99, 748 (1993); M. W. Schaeffer, P. M. Maxton, and P. M. Felker, Chem. Phys. Lett. 224, 544 (1994); P. M. Maxton, M. W. Schaeffer, and P. M. Felker ibid. 241. 603 (1995); M. W. Schaeffer, W. Kim, P. M. Maxton, J. Romascan, and P. M. Felker ibid. 242, 632 (1995).
5. V. A. Venturo and P. M. Felker, J. Phys. Chem. 97, 4882 (1993); 99, 748 (1993); M. W. Schaeffer, P. M. Maxton, and P. M. Felker, Chem. Phys. Lett. 224, 544 (1994); P. M. Maxton, M. W. Schaeffer, and P. M. Felker ibid. 241. 603 (1995); M. W. Schaeffer, W. Kim, P. M. Maxton, J. Romascan, and P. M. Felker ibid. 242, 632 (1995).
6. P. M. Maxton, M. W. Schaeffer, S. M. Ohline, W. Kim, V. A. Venturo, and P. M. Felker, J. Chem. Phys. 101, 8391 (1994).
7. W. Kim and P. M. Felker, J. Chem. Phys. 107, 2193 (1997).
8. W. Kim and P. M. Felker, J. Chem. Phys. 108, 6763 (1998).
9. W. Kim, M. W. Schaeffer, S. Lee, J. S. Chung, and P. M. Felker, J. Chem. Phys. 110, 11264 (1999).
10. W. Kim and P. M. Felker, J. Chem. Phys. 104, 1147 (1996).
11. For example, (a) B. Friedrich and D. Herschbach, Phys. Rev. Lett. 74, 4623 (1995); (b) J. Phys. Chem. 99, 15686 (1995).
12. For example, (a) B. Friedrich and D. Herschbach, Phys. Rev. Lett. 74, 4623 (1995); (b) J. Phys. Chem. 99, 15686 (1995).
13. T. Burgi, T. Droz, and S. Leutwyler, Chem. Phys. Lett. 246, 291 (1995).
14. S. J. Humphrey and D. W. Pratt, J. Chem. Phys. 104, 8332 (1996).
15. R. Knochenmuss, V. Karbach, C. Wickleder, S. Graf, and S. Leutwyler, J. Phys. Chem. A 102, 1935 (1998).
16. O. Cheshnovsky and S. Leutwyler, Chem. Phys. Lett. 121, 1 (1985); J. Chem. Phys. 88, 4127 (1988); R. Knochenmuss, O. Cheshnovsky, and S. Leutwyler, Chem. Phys. Lett. 144, 317 (1988); R. Knochenmuss and S. Leutwyler, J. Chem. Phys. 91, 1268 (1989).
17. O. Cheshnovsky and S. Leutwyler, Chem. Phys. Lett. 121, 1 (1985); J. Chem. Phys. 88, 4127 (1988); R. Knochenmuss, O. Cheshnovsky, and S. Leutwyler, Chem. Phys. Lett. 144, 317 (1988); R. Knochenmuss and S. Leutwyler, J. Chem. Phys. 91, 1268 (1989).
18. O. Cheshnovsky and S. Leutwyler, Chem. Phys. Lett. 121, 1 (1985); J. Chem. Phys. 88, 4127 (1988); R. Knochenmuss, O. Cheshnovsky, and S. Leutwyler, Chem. Phys. Lett. 144, 317 (1988); R. Knochenmuss and S. Leutwyler, J. Chem. Phys. 91, 1268 (1989).
19. O. Cheshnovsky and S. Leutwyler, Chem. Phys. Lett. 121, 1 (1985); J. Chem. Phys. 88, 4127 (1988); R. Knochenmuss, O. Cheshnovsky, and S. Leutwyler, Chem. Phys. Lett. 144, 317 (1988); R. Knochenmuss and S. Leutwyler, J. Chem. Phys. 91, 1268 (1989).
20. J.J. Breen, L. W. Peng, D. M. Willberg, A. Heikal, P. Cong, and A. H. Zewail, J. Chem. Phys. 92, 805 (1990); S. K. Kim, J.-K. Wang, and A. H. Zewail, Chem. Phys. Lett. 228, 369 (1994); S. K. Kim, J. J. Breen, D. M. Willberg, L. W. Peng, A. Heikal, J. A. Syage, and A. H. Zewail, J. Phys. Chem. 99, 7421 (1995).
21. J.J. Breen, L. W. Peng, D. M. Willberg, A. Heikal, P. Cong, and A. H. Zewail, J. Chem. Phys. 92, 805 (1990); S. K. Kim, J.-K. Wang, and A. H. Zewail, Chem. Phys. Lett. 228, 369 (1994); S. K. Kim, J. J. Breen, D. M. Willberg, L. W. Peng, A. Heikal, J. A. Syage, and A. H. Zewail, J. Phys. Chem. 99, 7421 (1995).
22. J.J. Breen, L. W. Peng, D. M. Willberg, A. Heikal, P. Cong, and A. H. Zewail, J. Chem. Phys. 92, 805 (1990); S. K. Kim, J.-K. Wang, and A. H. Zewail, Chem. Phys. Lett. 228, 369 (1994); S. K. Kim, J. J. Breen, D. M. Willberg, L. W. Peng, A. Heikal, J. A. Syage, and A. H. Zewail, J. Phys. Chem. 99, 7421 (1995).
23. S. K. Kim, S. Li, and E. R. Bernstein, J. Chem. Phys. 95, 3119 (1991): M. F. Hineman, G. A. Bruker, D. F. Kelley, and E. R. Bernstein ibid. 97, 3341 (1992); D. F. Kelley and E. R. Bernstein, Chem. Phys. Lett. 305, 230 (1999).
24. S. K. Kim, S. Li, and E. R. Bernstein, J. Chem. Phys. 95, 3119 (1991): M. F. Hineman, G. A. Bruker, D. F. Kelley, and E. R. Bernstein ibid. 97, 3341 (1992); D. F. Kelley and E. R. Bernstein, Chem. Phys. Lett. 305, 230 (1999).
25. S. K. Kim, S. Li, and E. R. Bernstein, J. Chem. Phys. 95, 3119 (1991): M. F. Hineman, G. A. Bruker, D. F. Kelley, and E. R. Bernstein ibid. 97, 3341 (1992); D. F. Kelley and E. R. Bernstein, Chem. Phys. Lett. 305, 230 (1999).
26. R. Knochenmuss, P. L. Muino, and C. Wickleder, J. Phys. Chem. 100, 11218 (1996); R. Knochenmuss, Chem. Phys. Lett. 293, 191 (1998); R. Knochenmuss ibid. 305, 233 (1999).
27. R. Knochenmuss, P. L. Muino, and C. Wickleder, J. Phys. Chem. 100, 11218 (1996); R. Knochenmuss, Chem. Phys. Lett. 293, 191 (1998); R. Knochenmuss ibid. 305, 233 (1999).
28. R. Knochenmuss, P. L. Muino, and C. Wickleder, J. Phys. Chem. 100, 11218 (1996); R. Knochenmuss, Chem. Phys. Lett. 293, 191 (1998); R. Knochenmuss ibid. 305, 233 (1999).
29. J. R. Johnson, K. D. Jordan, D. F. Plusquellic, and D. W. Pratt, J. Chem. Phys. 93, 2258 (1990).
30. For example, R. N. Zare, Angular Momentum (Wiley, New York, 1988), p. 188.
31. For example, see C. E. Dykstra, S.-Y. Liu, and D. J. Malik, Adv. Chem. Phys. 75, 37 (1989).
32. The results were obtained by Dr. Sungu Hwang by using the program JAGUAR 3.0, Schrodinger, Inc., Portland, Oregon, 1997 at the 6-31G** + + level.
33. 1 fundamental since it is inversely proportional to vibrational frequency and to the inertial factor associated with the vibrational mode. For example, see Ref. 2, Eq. (3.12).
34. For example, see Ref. 16, pp. 85-91.
35. For example, see Ref. 16, pp. 77-79.
36. For example, see Ref. 16, p. 105.
37. For example, see Ref. 16, p. 186.
38. Unlike the symmetric-top case, the adiabatic approximation applied to the asymmetric-top situation is somewhat problematical because of the possibility of the nonadiabatic traversal of avoided crossings (which do not obtain in the symmetric-top case) - see, for example, J. Bulthuis, J. Möller, and H. J. Loesch, J. Phys. Chem. 101, 7684 (1997); and J. Ortigoso, M. Rodriguez, M. Gupta, and B. Friedrich, J. Chem. Phys. 110, 3870 (1999). Nevertheless, the use of this approximation here seems unlikely to alter the qualitative nature of the simulated band contours.
39. Unlike the symmetric-top case, the adiabatic approximation applied to the asymmetric-top situation is somewhat problematical because of the possibility of the nonadiabatic traversal of avoided crossings (which do not obtain in the symmetric-top case) - see, for example, J. Bulthuis, J. Möller, and H. J. Loesch, J. Phys. Chem. 101, 7684 (1997); and J. Ortigoso, M. Rodriguez, M. Gupta, and B. Friedrich, J. Chem. Phys. 110, 3870 (1999). Nevertheless, the use of this approximation here seems unlikely to alter the qualitative nature of the simulated band contours.
40. P. W. Joireman, L. L. Connell, S. M. Online, and P. M. Felker, J. Chem. Phys. 96, 4118 (1992).
41. For example, see P. M. Felker, P. M. Maxton, and M. W. Schaeffer, Chem. Rev. 94, 1787 (1994).
42. In fact, these features are due to transitions between pendular, not rotational, states in the ground vibrational-state manifold. In any case, they can only arise if the species has a permanent polarizability anisotropy.
43. For example, see D. A. Long, Roman Spectroscopy (McGraw-Hill, New York, 1977).
44. 1 fundamental.
45. That is, consistent with a linear H bond in which the naphthol hydroxyl hydrogen interacts with the lone-pair electrons of the water oxygen.
46. M. Schütz, T. Bürgi, and S. Leutwyler, J. Chem. Phys. 99, 1469 (1993).
47. M. Schütz, T. Bürgi, S. Leutwyler, and T. Fischer, J. Chem. Phys. 98, 3763 (1993).
48. For example, see W. Kim, D. Neuhauser, M. R. Wall, and P. M. Felker, J. Chem. Phys. 110, 8461 (1999).