The microwave spectrum, ab initio analysis, and structure of the fluorobenzene-hydrogen chloride complex

Journal of Chemical Physics

Volumn 118, Issue 20, 2003, Pages 9278-9290

  Sanz, M Eugenia ^a   Antolínez, Sonia ^a   Alonso, José L ^a   López, Juan C ^a   Kuczkowski, Robert L ^b,d   Peebles, Sean A ^b,e   Peebles, Rebecca A ^b,e   Boman, Faith C ^b   Kraka, Elfi ^c   Cremer, Dieter ^c  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF MICHIGAN   (United States)

^c UNIVERSITY OF GOTHENBURG   (Sweden)

^d NATIONAL SCIENCE FOUNDATION   (United States)

^e EASTERN ILLINOIS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHARGE TRANSFER; COMPLEXATION; ELECTROSTATICS; FOURIER TRANSFORMS; HYDROCHLORIC ACID; HYDROGEN BONDS; MICROWAVES; MOLECULAR BEAM EPITAXY; MOLECULAR STRUCTURE; SPECTROMETRY; TENSORS;

AROMATIC RINGS; FLUOROBENZENE; HIGH RESOLUTION MICROWAVE SPECTROMETERS; ISOPOTOMERS;

DIMERS;

EID: 0037941249     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1567714     Document Type: Article

References (49)

1. P. Tarakeshwar, S. J. Lee, J. Y. Lee, and K. S. Kim, J. Chem. Phys. 108, 7217 (1998).
2. H. S. Gutowsky, E. Arunan, T. Emilsson, S. L. Tschopp, and C. E. Dykstra, J. Chem. Phys. 103, 3917 (1995).
3. S. A. Cooke, G. K. Corlett, C. M. Evans, and A. C. Legon, Chem. Phys. Lett. 272, 61 (1997).
4. W. G. Read, E. J. Campbell, G. Henderson, and W. H. Flygare, J. Am. Chem. Soc. 103, 7670 (1981)
5. W. G. Read, E. J. Campbell, and G. Henderson, J. Chem. Phys. 78, 3501 (1983).
6. A. J. Gotch and T. S. Zwier, J. Chem. Phys. 93, 6977 (1990).
7. F.A. Baiocchi, J. H. Williams, and W. Klemperer, J. Phys. Chem. 87, 2079 (1983).
8. E. A. Walters, J. R. Grover, M. G. White, and E. T. Hui, J. Phys. Chem. 89, 3814 (1985).
9. Y-H. Zhang, J-K. Hao, X. Wang, W. Zhou, and T-H. Tang, J. Mol. Struct.: THEOCHEM 455, 85 (1998).
10. (a) B. V. Cheney and M. W. Schulz, J. Phys. Chem. 94, 6268 (1990)
11. (b) B. V. Cheney, M. W. Schulz, J. Cheney, and W. G. Richards, J. Am. Chem. Soc. 110, 4195 (1988).
12. A. M. Sapse and D. C. Jain, J. Phys. Chem. 88, 4970 (1984).
13. W. O. George, Rh. Lewis, G. Hussain, and G. J. Rees, J. Mol. Struct. 189, 211 (1988).
14. M. P. Henry and A. N. Hambly, Aust. J. Chem. 20, 1887 (1967).
15. D. M. Upadhyay, M. K. Shukla, and P. C. Mishra, J. Mol. Struct.: THEOCHEM 531, 249 (2000).
16. C. Petrongolo and J. Tomasi, Int. J. Quantum Chem., Quantum Biol. Symp. 2, 181 (1975).
17. R. A. Appleman, S. A. Peebles, and R. L. Kuczkowski, J. Mol. Struct. 446, 55 (1998).
18. R. J. Wilson, S. A. Peebles, S. Antolínez, M. E. Sanz, and R. L. Kuczkowski, J. Phys. Chem. A 102, 10630 (1998).
19. T. J. Balle and W. H. Flygare, Rev. Sci. Instrum. 52, 33 (1981).
20. (a) R. J. McMahon, R. J. Halter, R. L. Fimmen, R. J. Wilson, S. A. Peebles, R. L. Kuczkowski, and J. F. Stanton, J. Am. Chem. Soc. 122, 939 (2000)
21. (b) J. L. Alonso, F. J. Lorenzo, J. L. López, A. Lesarri, S. Mata, and H. Dreizler, Chem. Phys. 218, 267 (1997).
22. (a) W. Gordy and R. L. Cook, Microwave Molecular Spectra, 3rd ed. (Wiley-Interscience, New York, 1984)
23. (b) H. M. Pickett, J. Mol. Spectrosc. 148, 371 (1991).
24. See EPAPS Document No. E-JCPSA6-118-003320 for Tables S1, S2 (measured transitions) and Table S3 (coordinates). A direct link to this document may be found in the online article's HTML reference section. The document may also be reached 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.
25. (a) S. Doraiswamy and S. D. Sharma, J. Mol. Struct. 102, 81 (1983)
26. (b) A. C. Legon and D. J. Millen, Proc. R. Soc. London, Ser. A 417, 21 (1988)
27. (c) A. C. Legon, Faraday Discuss. 97, 19 (1994)
28. (d) R. H. Schwendeman, in Critical Evaluation of Chemical and Physical Structural Information, edited by D. R. Lide and M. A. Paul (National Academy of Sciences, Washington, DC, 1974).
29. F. H. de Leeuw and A. Dymanus, J. Mol. Spectrosc. 48, 427 (1973).
30. (a) C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
31. (b) For a recent review, see D. Cremer, in Encyclopedia of Computational Chemistry, edited by P. V. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, and P. R. Schreiner (Wiley, Chichester, UK, 1998), Vol. 3, p. 1706.
32. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
33. n hydrides is maximized.
34. Basis 6-31G(d,p): P. C. Hariharan and J. A. Pople, Chem. Phys. Lett. 16, 217 (1972).
35. Basis 6-311++G(2df,2pd): R. Krishnan, M. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
36. For a review on the basis set superposition problem, see F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. 94, 1873 (1994).
37. J. J. Oh, I. Park, R. J. Wilson, S. A. Peebles, R. L. Kuczkowski, E. Kraka, and D. Cremer, J. Chem. Phys. 113, 9051 (2000).
38. (a) E. Kraka, D. Cremer, U. Spoerel, I. Merke, W. Stahl, and H. Dreizler, J. Phys. Chem. 99, 12466 (1995)
39. (b) U. Spoerel, H. Dreizler, W. Stahl, E. Kraka, and D. Cremer, ibid. 100, 14298 (1996).
40. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
41. (a) J. E. Carpenter and F. Weinhold, J. Mol. Struct.: THEOCHEM 169, 41 (1988)
42. (b) A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985).
43. (c) A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).
44. E. Kraka, J. Gräfenstein, J. Gauss, F. Reichel, L. Olsson, Z. Konkoli, Z. He, Y. He, and D. Cremer, COLOGNE2000, Göteborg University, Göteborg, 2000.
45. (a) J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACES II, Quantum Theory Project, University of Florida, 1992.
46. (b) J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Symp. 26, 879 (1992).
47. P. Salvador, S. Simon, M. Duran, and J. J. Dannenberg, J. Chem. Phys. 113, 5666 (2000).
48. P. Tarakeshwar, K. S. Kim, E. Kraka, and D. Cremer, J. Chem. Phys. 115, 6018 (2001).
49. E. Kraka, D. Cremer, and R. L. Kuczkowski, (unpublished).