Ab initio calculation and spectroscopic analysis of the intramolecular vibrational redistribution in 1,1,1,2-tetrafluoroiodoethane CF3CHFI

Journal of Chemical Physics

Volumn 113, Issue 7, 2000, Pages 2719-2735

  Pochert, Jörg ^a   Quack, Martin ^a   Stohner, Jürgen ^a   Willeke, Martin ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

FERMI LEVEL; PERTURBATION TECHNIQUES; POLYNOMIALS; POTENTIAL ENERGY;

INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION; MOLLER-PLESSET PERTURBATION THEORY;

MOLECULAR VIBRATIONS;

EID: 0034247961     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1302084     Document Type: Article

References (126)

1. C. S. Parmenter, Faraday Discuss. Chem. Soc. 75, 1 (1983) (see also this whole discussion volume on "Intramolecular Kinetics").
2. M. Quack, in Energy Storage and Redistribution in Molecules, edited by J. Hinze (Plenum, New York, 1983), pp. 493-511.
3. S. Shi and W. H. Miller, Theor. Chim. Acta 68, 1 (1985).
4. A. E. Knight, Ber. Bunsenges. Phys. Chem. 92, 337 (1988).
5. M. Quack, Annu. Rev. Phys. Chem. 41, 839 (1990).
6. M. Quack, in Mode Selective Chemistry, Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by J. Jortner, R. D. Levine, and B. Pullman (Kluwer, Dordrecht, 1991), Vol. 24, pp. 47-65.
7. K. Lehmann, G. Scoles, and P. H. Pate, Annu. Rev. Phys. Chem. 45, 241 (1994).
8. M. Quack and W. Kutzelnigg, Ber. Bunsenges. Phys. Chem. 99, 231 (1995).
9. M. Quack, in Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995), Chap. 27, pp. 781-818.
10. M. Quack, J. Mol. Struct. 347, 245 (1995).
11. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995). See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, ibid. 102, 244 (1995); 102, 253 (1995); I. M. Mills, ibid. 102, 245 (1995); and T. R. Rizzo, ibid. 102, 251 (1995).
12. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995). See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, ibid. 102, 244 (1995); 102, 253 (1995); I. M. Mills, ibid. 102, 245 (1995); and T. R. Rizzo, ibid. 102, 251 (1995).
13. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995). See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, ibid. 102, 244 (1995); 102, 253 (1995); I. M. Mills, ibid. 102, 245 (1995); and T. R. Rizzo, ibid. 102, 251 (1995).
14. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995). See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, ibid. 102, 244 (1995); 102, 253 (1995); I. M. Mills, ibid. 102, 245 (1995); and T. R. Rizzo, ibid. 102, 251 (1995).
15. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995). See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, ibid. 102, 244 (1995); 102, 253 (1995); I. M. Mills, ibid. 102, 245 (1995); and T. R. Rizzo, ibid. 102, 251 (1995).
16. D. J. Nesbitt and R. W. Field, J. Phys. Chem. 100, 12735 (1996).
17. A. Beil, D. Luckhaus, M. Quack, and J. Stohner, Ber. Bunsenges. Phys. Chem. 101, 311 (1997); see also whole discussion issue, F. F. Crim and J. Troe guest eds., ibid. 101, 309 (1997).
18. A. Beil, D. Luckhaus, M. Quack, and J. Stohner, Ber. Bunsenges. Phys. Chem. 101, 311 (1997); see also whole discussion issue, F. F. Crim and J. Troe guest eds., ibid. 101, 309 (1997).
19. A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 49 (1994); see also discussion contributions, 99, 96 (1994).
20. A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 49 (1994); see also discussion contributions, 99, 96 (1994).
21. A. Beil, H. Hollenstein, O. Monti, M. Quack, and J. Stohner, J. Chem. Phys. 113, 2701 (2000), preceding paper.
22. H.-R. Dübal and M. Quack, J. Chem. Phys. 81, 3779 (1984).
23. J. Segall, R. N. Zare, H. R. Dübal, M. Lewerenz, and M. Quack. J. Chem. Phys. 86, 634 (1987).
24. M. Lewerenz and M. Quack, J. Chem. Phys. 88, 5408 (1988).
25. R. Marquardt and M. Quack, J. Chem. Phys. 95, 4854 (1991).
26. D. Luckhaus and M. Quack, Chem. Phys. Lett. 190, 581 (1992).
27. T.-K. Ha, D. Luckhaus, and M. Quack, Chem. Phys. Lett. 190, 590 (1992).
28. D. Luckhaus and M. Quack, Chem. Phys. Lett. 205, 277 (1993).
29. M. Quack and J. Stohner, J. Phys. Chem. 97, 12574 (1993).
30. A. Beil, D. Luckhaus, and M. Quack, Ber. Bunsenges. Phys. Chem. 100, 1853 (1996).
31. A. Bauder, A. Beil, D. Luckhaus, F. Müller, and M. Quack, J. Chem. Phys. 106, 7558 (1997).
32. J. Pochert and M. Quack, Mol. Phys. 95, 1055 (1998).
33. M. Quack, Angew. Chem. Int. Ed. Engl. 28, 571 (1989).
34. M. Quack and M. Willeke, J. Chem. Phys. 110, 11958 (1999).
35. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, J. Chem. Phys. 107, 8409 (1997).
36. O. V. Boiarkin and T. R. Rizzo, J. Chem. Phys. 110, 11346 (1999).
37. O. V. Boiarkin and T. R. Rizzo, J. Chem. Phys. 110, 11359 (1999).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. V. Gill, B. G. Johnson, M. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN94, Revision C3, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
39. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
40. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
41. H.-R. Dübal and M. Quack. Mol. Phys. 53, 257 (1984).
42. A. Amrein, H.-R. Dübal, and M. Quack, Mol. Phys. 56, 727 (1985).
43. s. Table II: chromophore spectra calculated with the four-dimensional ab initio scaled potential (4D sc) and electric dipole moment surface and the spectrum resulting from the fit of the four-dimensional effective Hamiltonian). 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.
44. G. Amat, H. H. Nielsen, and G. Tarrago, Rotation Vibration of Polyatomic Molecules (Dekker, New York, 1971).
45. T. Oka, J. Chem. Phys. 47, 4501 (1967).
46. D. Papousek and M. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1982).
47. I. M. Mills, Specialist Periodic Report on Theoretical Chemistry (The Chemical Society, London, 1974), Vol. 1, p. 110.
48. J. Breidung, A. Bürger, M. Senzlober, and W. Thiel, Ber. Bunsenges. Phys. Chem. 99, 282 (1995).
49. 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, Oxford, 1994).
50. H.-R. Dübal, T.-K. Ha, M. Lewerenz, M. Lewerenz, and M. Quack, J. Chem. Phys. 91, 6698 (1989).
51. T. Carrington, Jr., L. Halonen, and M. Quack, Chem. Phys. Lett. 140, 512 (1987).
52. L. Halonen, T. Carrington, Jr., and M. Quack, J. Chem. Soc., Faraday Trans. 2 84, 1371 (1988).
53. T.-K. Ha, Y. He, J. Pochert, M. Quack, R. Ranz, G. Seyfang, and I. Thanopoulos, Ber. Bunsenges. Phys. Chem. 99, 384 (1995).
54. Y. He, J. Pochert, M. Quack, R. Ranz, and G. Seyfang, J. Chem. Soc., Faraday Discuss. 102, 275 (1995).
55. M. Quack, J. Stohner, and M. Willeke (in preparation).
56. M. Quack, J. Chem. Phys. 69, 1282 (1978).
57. M. Quack, Adv. Chem. Phys. 50, 395 (1982).
58. 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, and P. R. Schreiner (Wiley, Chichester, 1998), Vol. 3, pp. 1775-1791 (Multiphoton Excitation).
59. M. Quack, Adv. Chem. Phys. 101, 586 (1997).
60. A. H. Zewail, in Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995), pp. 15-128.
61. W. Lüttke and G. A. A. Nonnenmacher, J. Mol. Struct. 347, 1 (1995).
62. M. Quack and J. Stohner, Phys. Rev. Lett. 84, 3807 (2000); Z. Phys. Chem. (Munich) 214, 675 (2000).
63. M. Quack and J. Stohner, Phys. Rev. Lett. 84, 3807 (2000); Z. Phys. Chem. (Munich) 214, 675 (2000).
64. C. S. Parmenter, Faraday Discuss. Chem. Soc. 75, 1 (1983) (see also this whole discussion volume on "Intramolecular Kinetics").
65. M. Quack, in Energy Storage and Redistribution in Molecules, edited by J. Hinze (Plenum, New York, 1983), pp. 493-511.
66. S. Shi and W. H. Miller, Theor. Chim. Acta 68, 1 (1985).
67. A. E. Knight, Ber. Bunsenges. Phys. Chem. 92, 337 (1988).
68. M. Quack, Annu. Rev. Phys. Chem. 41, 839 (1990).
69. M. Quack, in Mode Selective Chemistry, Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by J. Jortner, R. D. Levine, and B. Pullman (Kluwer, Dordrecht, 1991), Vol. 24, pp. 47-65.
70. K. Lehmann, G. Scoles, and P. H. Pate, Annu. Rev. Phys. Chem. 45, 241 (1994).
71. M. Quack and W. Kutzelnigg, Ber. Bunsenges. Phys. Chem. 99, 231 (1995).
72. M. Quack, in Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995), Chap. 27, pp. 781-818.
73. M. Quack, J. Mol. Struct. 347, 245 (1995).
74. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, Faraday Discuss. Chem. Soc. 102, 167 (1995).
75. See also whole discussion volume on unimolecular reactions and discussion remarks therein, in particular, M. Quack, Faraday Discuss. Chem. Soc. ibid. 102, 244 (1995);
76. M. Quack, Faraday Discuss. Chem. Soc. 102, 253 (1995);
77. I. M. Mills, Faraday Discuss. Chem. Soc. ibid. 102, 245 (1995);
78. T. R. Rizzo, Faraday Discuss. Chem. Soc. ibid. 102, 251 (1995).
79. D. J. Nesbitt and R. W. Field, J. Phys. Chem. 100, 12735 (1996).
80. A. Beil, D. Luckhaus, M. Quack, and J. Stohner, Ber. Bunsenges. Phys. Chem. 101, 311 (1997);
81. see also whole discussion issue, F. F. Crim and J. Troe guest eds., Ber. Bunsenges. Phys. Chem. ibid. 101, 309 (1997).
82. A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 49 (1994);
83. see also discussion contributions, A. Beil, D. Luckhaus, R. Marquardt, and M. Quack, J. Chem. Soc., Faraday Discuss. 99, 96 (1994).
84. A. Beil, H. Hollenstein, O. Monti, M. Quack, and J. Stohner, J. Chem. Phys. 113, 2701 (2000), preceding paper.
85. H.-R. Dübal and M. Quack, J. Chem. Phys. 81, 3779 (1984).
86. J. Segall, R. N. Zare, H. R. Dübal, M. Lewerenz, and M. Quack, J. Chem. Phys. 86, 634 (1987).
87. M. Lewerenz and M. Quack, J. Chem. Phys. 88, 5408 (1988).
88. R. Marquardt and M. Quack, J. Chem. Phys. 95, 4854 (1991).
89. D. Luckhaus and M. Quack, Chem. Phys. Lett. 190, 581 (1992).
90. T.-K. Ha, D. Luckhaus, and M. Quack, Chem. Phys. Lett. 190, 590 (1992).
91. D. Luckhaus and M. Quack, Chem. Phys. Lett. 205, 277 (1993).
92. M. Quack and J. Stohner, J. Phys. Chem. 97, 12574 (1993).
93. A. Beil, D. Luckhaus, and M. Quack, Ber. Bunsenges. Phys. Chem. 100, 1853 (1996).
94. A. Bauder, A. Beil, D. Luckhaus, F. Müller, and M. Quack, J. Chem. Phys. 106, 7558 (1997).
95. J. Pochert and M. Quack, Mol. Phys. 95, 1055 (1998).
96. M. Quack, Angew. Chem. Int. Ed. Engl. 28, 571 (1989).
97. M. Quack and M. Willeke, J. Chem. Phys. 110, 11958 (1999).
98. L. Lubich, O. V. Boiarkin, R. D. F. Settle, D. S. Perry, and T. R. Rizzo, J. Chem. Phys. 107, 8409 (1997).
99. O. V. Boiarkin and T. R. Rizzo, J. Chem. Phys. 110, 11346 (1999).
100. O. V. Boiarkin and T. R. Rizzo, J. Chem. Phys. 110, 11359 (1999).
101. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. V. Gill, B. G. Johnson, M. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN94, Revision C3, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
102. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
103. Z. Bačić and J. C. Light, Annu. Rev. Phys. Chem. 40, 469 (1989).
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. t. Table II: chromophore spectra calculated with the four-dimensional ab initio scaled potential (4D sc) and electric dipole moment surface and the spectrum resulting from the fit of the four-dimensional effective Hamiltonian). 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.
107. G. Amat, H. H. Nielsen, and G. Tarrago, Rotation Vibration of Polyatomic Molecules (Dekker, New York, 1971).
108. T. Oka, J. Chem. Phys. 47, 4501 (1967).
109. D. Papousek and M. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1982).
110. I. M. Mills, Specialist Periodic Report on Theoretical Chemistry (The Chemical Society, London, 1974), Vol. 1, p. 110.
111. J. Breidung, A. Bürger, M. Senzlober, and W. Thiel, Ber. Bunsenges. Phys. Chem. 99, 282 (1995).
112. 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, Oxford, 1994).
113. H.-R. Dübal, T.-K. Ha, M. Lewerenz, M. Lewerenz, and M. Quack, J. Chem. Phys. 91, 6698 (1989).
114. T. Carrington, Jr., L. Halonen, and M. Quack, Chem. Phys. Lett. 140, 512 (1987).
115. L. Halonen, T. Carrington, Jr., and M. Quack, J. Chem. Soc., Faraday Trans. 2 84, 1371 (1988).
116. T.-K. Ha, Y. He, J. Pochert, M. Quack, R. Ranz, G. Seyfang, and I. Thanopoulos, Ber. Bunsenges. Phys. Chem. 99, 384 (1995).
117. Y. He, J. Pochert, M. Quack, R. Ranz, and G. Seyfang, J. Chem. Soc., Faraday Discuss. 102, 275 (1995).
118. M. Quack, J. Stohner, and M. Willeke (in preparation).
119. M. Quack, J. Chem. Phys. 69, 1282 (1978).
120. M. Quack, Adv. Chem. Phys. 50, 395 (1982).
121. 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, and P. R. Schreiner (Wiley, Chichester, 1998), Vol. 3, pp. 1775-1791 (Multiphoton Excitation).
122. M. Quack, Adv. Chem. Phys. 101, 586 (1997).
123. A. H. Zewail, in Femtosecond Chemistry, edited by J. Manz and L. Woeste (Verlag Chemie, Weinheim, 1995), pp. 15-128.
124. W. Lüttke and G. A. A. Nonnenmacher, J. Mol. Struct. 347, 1 (1995).
125. M. Quack and J. Stohner, Phys. Rev. Lett. 84, 3807 (2000);
126. Z. Phys. Chem. (Munich) 214, 675 (2000).