Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF: Experiment and theory

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2701-2718

  Beil, Andreas ^a,b   Hollenstein, Hans ^a   Monti, Oliver L A ^a,c   Quack, Martin ^a   Stohner, Jürgen ^a  

^a ETH ZURICH   (Switzerland)

^b Bruker Saxonia Analytik GmbH   (Germany)

^c UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); INFRARED SPECTROSCOPY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; VARIATIONAL TECHNIQUES;

HAMILTON PRINCIPLE; INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; MOLLER-PLESSET PERTURBATION THEORY;

MOLECULAR VIBRATIONS;

EID: 0034248538     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1302083     Document Type: Article

References (131)

1. C. S. Parmenter, J. Chem. Soc., Faraday Discuss. 75, 7 (1983).
2. L. Lubich, O. V. Boyarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, J. Chem. Soc., Faraday Discuss. 102, 167 (1995), and discussion remarks by I. Mills (p. 244), M. Quack (pp. 245, 253).
3. H.-R. Dübal and M. Quack, J. Chem. Phys. 81, 3779 (1984).
4. M. Quack, Annu. Rev. Phys. Chem. 41, 839 (1990).
5. Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1994), in Proceedings of the Berlin Conference on Femtosecond Chemistry, Berlin, March, 1993 (2 Volumes), pp. I-IX.
6. M. Quack, Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995). Chap. 27, pp. 781-818.
7. R. Marquardt, M. Quack, J. Stohner, and E. Sutcliffe, J. Chem. Soc., Faraday Trans. 2 82, 1173 (1986).
8. R. Marquardt and M. Quack, J. Chem. Phys. 95, 4854 (1991).
9. M. Quack and W. Kutzelnigg, Ber. Bunsenges. Phys. Chem. 99, 231 (1995).
10. M. Quack, Jerus. Symp. 24, 47 (1991).
11. A. Beil, D. Luckhaus, and M. Quack, in Thirteenth Colloquium on High Resolution Molecular Spectroscopy, edited by E. Cané, T. F., and E. Ventuti (Riccione, Italy, 1993); Cooperativa Universitaria Studio e Lavoró a r. l., Bologna, poster B 23.
12. A. Beil, D. Luckhaus, and M. Quack, Ber. Bunsenges. Phys. Chem. 100, 1853 (1996).
13. A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 49 (1994).
14. A. Beil, D. Luckhaus, M. Quack, and J. Stohner, Ber. Bunsenges. Phys. Chem. 101, 311 (1997).
15. A. Beil, Dissertation No. 11744, ETH Zürich, 1996.
16. A. Bauder, A. Beil, D. Luckhaus, F. Müller, and M. Quack, J. Chem. Phys. 106, 7558 (1997).
17. M. Diem and D. F. Burow, J. Chem. Phys. 64, 5179 (1976).
18. M. Diem, L. Nafie, and D. Burow, J. Mol. Spectrosc. 71, 446 (1978).
19. M. Diem and D. F. Burow, J. Phys. Chem. 81, 476 (1977).
20. C. Marcott, T. R. Faulkner, A. Moscowitz, and J. Overend, J. Am. Chem. Soc. 99, 8169 (1977).
21. P. Prasad and D. Burow, J. Am. Chem. Soc. 101, 806 (1979).
22. D. Madsen, R. Pearman, and M. Gruebele, J. Chem. Phys. 106, 5874 (1997).
23. T. Doyle, Ph.D. thesis, Polytechnic University, Brooklyn, New York, 1989.
24. T. R. Doyle and O. Vogl, J. Am. Chem. Soc. 111, 8510 (1989).
25. -1; A.3: same as A.1 but scaled MP2 surface; A.4: same as A.2 but scaled MP2 surface; A.5; observed absolute and relative, scaled ab initio absolute and relative and effective scaled ab initio relative intensities for 4D effective transition wave numbers). This document may be retrieved via the EPAPS homepage (http:/www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
26. K. v. Puttkamer and M. Quack, Mol. Phys. 62, 1047 (1987).
27. M. Quack, J. Mol. Struct. 347, 245 (1995).
28. I. Mills, T. Cvitaš, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units, und Symbols in Physical Chemistry, 2nd ed. (Blackwell Scientific, Oxford, 1993).
29. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
30. T. H. Dunning, Jr. and P. J. Hay, Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, Chap. 1, pp. 1-27.
31. T. H. Dunning, Jr., J. Chem. Phys. 66, 1382 (1977).
32. 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. Ragavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN94, Gaussian, Inc., Pittsburgh, Pennsylvania, 1994.
33. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
34. D. Luckhaus and M. Quack, Chem. Phys. Lett. 190, 581 (1992).
35. D. Luckhaus, Ber. Bunsenges. Phys. Chem. 101, 346 (1997); J. Chem. Phys. 106, 8409 (1997).
36. D. Luckhaus, Ber. Bunsenges. Phys. Chem. 101, 346 (1997); J. Chem. Phys. 106, 8409 (1997).
37. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1998).
38. H.-R. Dübal and M. Quack, Mol. Phys. 53, 257 (1984).
39. A. Amrein, H.-R. Dübal, and M. Quack, Mol. Phys. 56, 727 (1985).
40. M. Quack and H. J. Thöne, Ber. Bunsenges. Phys. Chem. 87, 582 (1983).
41. M. Quack and J. Stohner, J. Phys. Chem. 97, 12574 (1993).
42. M. Lewerenz and M. Quack, J. Chem. Phys. 88, 5408 (1988).
43. D. Luckhaus, M. Quack, and J. Stohner, Chem. Phys. Lett. 212, 434 (1993).
44. M. Quack, Adv. Chem. Phys. 50, 395 (1982).
45. M. Quack, in Encyclopedia of Computational Chemistry, edited by P. v. Ragué Schleyer, N, Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner, (Wiley, New York, 1998), pp. 1775-1791.
46. M. P. Barchewitz, Spectroscopie Infrarouge I, Vibrations Moleculaires (Gauthier-Villars, Paris, 1961).
47. G. Amat, H. H. Nielsen, and G. Tarrago, Rotation-Vibration of Polyatomic Molecules (Marcel Dekker, New York, 1971).
48. C. Cohen-Tannoudji, B. Diu, and F. Laloë, Mécanique Quantique (Hermann, Paris, 1977), Vol. 1.
49. M. Hippler and M. Quack, J. Chem. Phys. 104, 7426 (1996).
50. H.-R. Dübal, T.-K. Ha, M. Lewerenz, and M. Quack, J. Chem. Phys. 91, 6698 (1989).
51. M. Quack and M. Willeke, J. Chem. Phys. 110, 11958 (1999).
52. J. Segall, R. N. Zare, H. R. Dübal, M. Lewerenz, and M. Quack, J. Chem. Phys. 86, 634 (1987).
53. M. Quack and J. Troe, in Encyclopedia of Computational Chemistry, edited by P. v. Ragué Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner, (Wiley, New York, 1998), pp. 2708-2726.
54. J. D. Goddard, H. F. Schaefer, Y. Osamura, and Y. Yamaguchi, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
55. J. Pochert and M. Quack. Mol. Phys. 95, 1055 (1998); J. Pochert, M. Quack, J. Stohner, and M. Willeke, J. Chem. Phys. 113, 2719 (2000), following paper.
56. J. Pochert and M. Quack. Mol. Phys. 95, 1055 (1998); J. Pochert, M. Quack, J. Stohner, and M. Willeke, J. Chem. Phys. 113, 2719 (2000), following paper.
57. H.-R. Dübal, M. Lewerenz, and M. Quack, J. Chem. Phys. 85, 34 (1986).
58. M. Quack, Infrared Phys. Technol. 36, 365 (1995).
59. M. Quack, Angew. Chem. Int. Ed. Engl. 28, 571 (1989); Nova Acta Leopold. NF81, 137 (1999).
60. M. Quack, Angew. Chem. Int. Ed. Engl. 28, 571 (1989); Nova Acta Leopold. NF81, 137 (1999).
61. C. Daussy, T. Marrel, A. Amy-Klein, C. Nguyen, C. Bordé, and C. Chardonnet, Phys. Rev. Lett. 83, 1554 (1999).
62. M. Quack and J. Stohner, Phys.Rev. Lett. 84, 3807 (2000).
63. M. Quack and J. Stohner Z. Phys. Chem. (Munich) 214, 675 (2000).
64. M. Quack, Infrared Phys. 29, 441 (1989).
65. O. Monti, M. Quack, and J. Stohner (in preparation).
66. C. S. Parmenter, J. Chem. Soc., Faraday Discuss. 75, 7 (1983).
67. L. Lubich, O. V. Boyarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, J. Chem. Soc., Faraday Discuss. 102, 167 (1995), and discussion remarks by I. Mills (p. 244), M. Quack (pp. 245, 253).
68. H.-R. Dübal and M. Quack, J. Chem. Phys. 81, 3779 (1984).
69. M. Quack, Annu. Rev. Phys. Chem. 41, 839 (1990).
70. Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1994),
71. in Proceedings of the Berlin Conference on Femtosecond Chemistry, Berlin, March, 1993 (2 Volumes), pp. I-IX.
72. M. Quack, Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995), Chap. 27, pp. 781-818.
73. R. Marquardt, M. Quack, J. Stohner, and E. Sutcliffe, J. Chem. Soc., Faraday Trans. 2 82, 1173 (1986).
74. R. Marquardt and M. Quack, J. Chem. Phys. 95, 4854 (1991).
75. M. Quack and W. Kutzelnigg, Ber. Bunsenges. Phys. Chem. 99, 231 (1995).
76. M. Quack, Jerus. Symp. 24, 47 (1991).
77. A. Beil, D. Luckhaus, and M. Quack, in Thirteenth Colloquium on High Resolution Molecular Spectroscopy, edited by E. Cané, T. F., and E. Ventuti (Riccione, Italy, 1993); Cooperativa Universitaria Studio e Lavoró a r. 1., Bologna, poster B 23.
78. A. Beil, D. Luckhaus, and M. Quack, Ber. Bunsenges. Phys. Chem. 100, 1853 (1996).
79. A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 49 (1994).
80. A. Beil, D. Luckhaus, M. Quack, and J. Stohner, Ber. Bunsenges. Phys. Chem. 101, 311 (1997).
81. A. Beil, Dissertation No. 11744, ETH Zürich, 1996.
82. A. Bauder, A. Beil, D. Luckhaus, F. Müller, and M. Quack, J. Chem. Phys. 106, 7558 (1997).
83. M. Diem and D. F. Burow, J. Chem. Phys. 64, 5179 (1976).
84. M. Diem, L. Nafie, and D. Burow, J. Mol. Spectrosc. 71, 446 (1978).
85. M. Diem and D. F. Burow, J. Phys. Chem. 81, 476 (1977).
86. C. Marcott, T. R. Faulkner, A. Moscowitz, and J. Overend, J. Am. Chem. Soc. 99, 8169 (1977).
87. P. Prasad and D. Burow, J. Am. Chem. Soc. 101, 806 (1979).
88. D. Madsen, R. Pearman, and M. Gruebele, J. Chem. Phys. 106, 5874 (1997).
89. T. Doyle, Ph.D. thesis, Polytechnic University, Brooklyn, New York, 1989.
90. T. R. Doyle and O. Vogl, J. Am. Chem. Soc. 111, 8510 (1989).
91. -1; A.3: same as A.1 but scaled MP2 surface; A.4: same as A.2 but scaled MP2 surface; A.5: observed absolute and relative, scaled ab initio absolute and relative and effective scaled ab initio relative intensities for 4D effective transition wave numbers). This document may be retrieved via the EPAPS home-page (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
92. K. v. Puttkamer and M. Quack, Mol. Phys. 62, 1047 (1987).
93. M. Quack, J. Mol. Struct. 347, 245 (1995).
94. I. Mills, T. Cvitaš, K. Homann, N. Kallay, and K. Kuchitsu, Quantities, Units, and Symbols in Physical Chemistry, 2nd ed. (Blackwell Scientific, Oxford, 1993).
95. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
96. T. H. Dunning, Jr. and P. J. Hay, Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, Chap. 1, pp. 1-27.
97. T. H. Dunning, Jr., J. Chem. Phys. 66, 1382 (1977).
98. 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. Ragavachari, J. S. Binkley, C. Gonzales, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, GAUSSIAN94, Gaussian, Inc., Pittsburgh, Pennsylvania, 1994.
99. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
100. D. Luckhaus and M. Quack, Chem. Phys. Lett. 190, 581 (1992).
101. D. Luckhaus, Ber. Bunsenges. Phys. Chem. 101, 346 (1997);
102. J. Chem. Phys. 106, 8409 (1997).
103. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1998).
104. H.-R. Dübal and M. Quack, Mol. Phys. 53, 257 (1984).
105. A. Amrein, H.-R. Dübal, and M. Quack, Mol. Phys. 56, 727 (1985).
106. M. Quack and H. J. Thöne, Ber. Bunsenges. Phys. Chem. 87, 582 (1983).
107. M. Quack and J. Stohner, J. Phys. Chem. 97, 12574 (1993).
108. M. Lewerenz and M. Quack, J. Chem. Phys. 88, 5408 (1988).
109. D. Luckhaus, M. Quack, and J. Stohner, Chem. Phys. Lett. 212, 434 (1993).
110. M. Quack, Adv. Chem. Phys. 50, 395 (1982).
111. M. Quack, in Encyclopedia of Computational Chemistry, edited by P. v. Ragué Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner, (Wiley, New York, 1998), pp. 1775-1791.
112. M. P. Barchewitz, Spectroscopie Infrarouge 1, Vibrations Moleculaires (Gauthier-Villars, Paris, 1961).
113. G. Amat, H. H. Nielsen, and G. Tarrago, Rotation-Vibration of Polyatomic Molecules (Marcel Dekker, New York, 1971).
114. C. Cohen-Tannoudji, B. Diu, and F. Laloë, Mécanique Quantique (Hermann, Paris, 1977), Vol. 1.
115. M. Hippler and M. Quack, J. Chem. Phys. 104, 7426 (1996).
116. H.-R. Dübal, T.-K. Ha, M. Lewerenz, and M. Quack, J. Chem. Phys. 91, 6698 (1989).
117. M. Quack and M. Willeke, J. Chem. Phys. 110, 11958 (1999).
118. J. Segall, R. N. Zare, H. R. Dübal, M. Lewerenz, and M. Quack, J. Chem. Phys. 86, 634 (1987).
119. M. Quack and J. Troe, in Encyclopedia of Computational Chemistry, edited by P. v. Ragué Schleyer, N. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner, (Wiley, New York, 1998), pp. 2708-2726.
120. J. D. Goddard, H. F. Schaefer, Y. Osamura, and Y. Yamaguchi, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, New York, 1994).
121. J. Pochert and M. Quack, Mol. Phys. 95, 1055 (1998);
122. J. Pochert, M. Quack, J. Stohner, and M. Willeke, J. Chem. Phys. 113, 2719 (2000), following paper.
123. H.-R. Dübal, M. Lewerenz, and M. Quack, J. Chem. Phys. 85, 34 (1986).
124. M. Quack, Infrared Phys. Technol. 36, 365 (1995).
125. M. Quack, Angew. Chem. Int. Ed. Engl. 28, 571 (1989);
126. Nova Acta Leopold. NF81, 137 (1999).
127. C. Daussy, T. Marrel, A. Amy-Klein, C. Nguyen, C. Bordé, and C. Chardonnet, Phys. Rev. Lett. 83, 1554 (1999).
128. M. Quack and J. Stohner, Phys.Rev. Lett. 84, 3807 (2000).
129. M. Quack and J. Stohner Z. Phys. Chem. (Munich) 214, 675 (2000).
130. M. Quack, Infrared Phys. 29, 441 (1989).
131. O. Monti, M. Quack, and J. Stohner (in preparation).