The S1 state geometry of phenol determined by simultaneous Franck-Condon and rotational constants fits

Physical Chemistry Chemical Physics

Volumn 5, Issue 12, 2003, Pages 2505-2514

  Spangenberg, Daniel ^a,b   Imhof, Petra ^a,c   Kleinermanns, Karl ^a  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b BRUKER DALTONIK GMBH   (Germany)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

PHENOL;

AB INITIO CALCULATION; ARTICLE; COMPUTER SIMULATION; FLUORESCENCE SPECTROSCOPY; ROTATION; VIBRATION;

EID: 0038787829     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b301228j     Document Type: Article

References (53)

1. N. W. Larsen, J. Mol. Struct., 1979, 51, 175.
2. C. Ratzer, J. Küpper, D. Spangenberg and M. Schmitt, Chem. Phys., 2002, 283, 153.
3. E. V. Doktorov, I. A. Malkin and V. I. Man'ko, J. Mol. Spectrosc., 1975, 56, 1.
4. E. V. Doktorov, I. A. Malkin and V. I. Man'ko, J. Mol. Spectrosc., 1977, 64, 302.
5. T. R. Faulkner and F. S. Richardson, J. Chem. Phys., 1979, 70, 1201.
6. P. T. Ruhoff and M. A. Ratner, Int. J. Quantum Chem., 2000, 77, 383.
7. P.-Å. Malmqvist and N. Forsberg, Chem. Phys., 1997, 228, 227.
8. R. Islampour, M. Dehestani and S. H. Lin, J. Mol. Spectrosc., 1999, 194, 179.
9. S. Mukamel, S. Abe, Y. J. Yan and R. Islampour, J. Phys. Chem., 1985, 89, 201.
10. G. N. Patwari, S. Wategaonkar and M. D. Prasad, Chem Phys. Lett., 2001, 344, 229.
11. D. Gruner and P. Brumer, J. Chem. Phys., 1991, 94, 2862.
12. D. Gruner, D. Nguyen and P. Brumer, J. Chem. Phys., 1994, 10366, 101.
13. J. Dods, D. Gruner and P. Brumer, Chem. Phys. Lett., 1996, 261, 612.
14. R. J. Hemley, D. G. Leopold, V. Vaida and M. Karplus, J. Chem. Phys., 1985, 82, 5379.
15. M. Lilichenko and A. M. Kelley, J. Chem. Phys., 2001, 114, 7094.
16. F.-T. Chau, J. M. Dyke, E. P. F. Lee and D. K. W. Mok, J. Chem. Phys., 2001, 115, 5816.
17. F. Duschinsky, Acts Physicochim. URSS, 1937, 7, 551.
18. J. T. Hougen and J. K. G. Watson, Can. J. Phys., 1965, 43, 298.
19. G. M. Sando and K. G. Spears, J. Phys. Chem. A, 2001, 105, 5326.
20. J. Hougen, J. Mol. Spectrosc., 1985, 114, 395.
21. N. J. D. Lucas, J. Phys. B, 1973, 6, 155-163.
22. E. B. Wilson, Jr., J. C. Decius and P. C. Cross, Molecular Vibrations, Dover Publications, Inc., New York, 1980.
23. S. Schumm, M. Gerhards and K. Kleinermanns, J. Phys. Chem. A, 2000, 104, 10648.
24. R. Berger, C. Fischer and M. Klessinger, J. Phys. Chem. A, 1998, 102, 7157.
25. B. Cromp, M. Triest, J. T. Carrington and C. Reber, Spectrochim Acta, Part A, 1999, 55, 575.
26. P. Calaminici, A. M. Koster, T. Carrington, P. N. Roy, N. Russo and D. R. Salahub, J. Chem. Phys., 2001, 114, 4036.
27. Source code available on request, e-mail to dsp@bdal.de.
28. 4 (see ref. 53).
29. S. Brandt, Data Analysis, Springer Verlag, Berlin, 3rd edn., 1998.
30. W. E. Sinclair and D. W. Pratt, J. Chem. Phys., 1996, 105, 7942-7956.
31. 2.
32. K. Levenberg, Q. Appl. Math. Meth., 1944, 2(2), 164.
33. D. D. Marquardt, J. Soc. Ind. Appl. Math., 1963, 11(2), 431.
34. J. E. Dennis, D. M. Gay and R. E. Welsh, ACM Trans. Mathematical Software, 1981, 7, 348.
35. AT&T Bell Telephone Laboratories Inc., The port mathematical subroutine library http://www.bell-labs.com/project/PORT/, 1984.
36. R. P. Brent, Algorithms for minimisation without derivatives, Prentice Hall, Englewood Cliffs, 1973.
37. H. T. Lau, A Numerical Library In C For Scientists And Engineers, CRC Press, 1st edn., 1995.
38. D. J. Wales and H. A. Scheraga, Science, 1999, 285, 1368-1372.
39. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller and E. Teller, J. Chem. Phys., 1953, 21, 1087.
40. S. Schumm, M. Gerhards, W. Roth, H. Gier and K. Kleinermanns. Chem. Phys. Lett., 1996, 263, 126.
41. S. Schumm, PhD thesis, Heinrich-Heine Universität, Düsseldorf, 1998.
42. A. Jansen, private communication, 2001.
43. M. Schmitt, U. Henrichs, H. Müller and K. Kleinermanns, J. Chem. Phys., 1995, 103, 9918.
44. W. Roth, C. Jacoby, A. Westphal and M. Schmitt, J. Phys. Chem. A, 1998, 102, 3048.
45. T. Ebata, M. Furukawa, T. Suzuki and M. Ito, J. Opt. Soc. Am. B, 1990, B7, 1890.
46. W. Roth, P. Imhof, M. Gerhards, S. Schumm and K. Kleinermanns, Chem. Phys., 2000, 252, 247.
47. P. Imhof, PhD thesis, Heinrich-Heine-Universität, Düsseldorf, 2001.
48. G. Varsanyi, Assignment for vibrational spectra of 700 benzene derivatives, Wiley, New York, 1974.
49. G. Berden, W. L. Meerts, M. Schmitt and K. Kleinermanns, J. Chem. Phys., 1996, 104, 972.
50. D. Knuth, Fundamental Algorithms, vol. 1 of The Art of Computer Programming, Addison-Wesley, Reading, Massachusetts, 3rd edn., 1997.
51. A. V. Aho, R. Sethi and J. Ullman, Compilers: Principles, Techniques, and Tools, Addison-Wesley, Reading, MS, 1986.
52. http://www.stlport.com/download.html.
53. R. J. LeRoy, J. Mol Spectrosc., 1998, 192, 237.