F4+: A stable three-electron bonded complex and a challenge for standard ab initio computational methods

Journal of Physical Chemistry A

Volumn 102, Issue 18, 1998, Pages 3169-3174

  Hiberty, Philippe C ^a,b   Berthe Gaujac, Nathalie ^a,b  

^a UNIVERSITÉ PARIS SACLAY   (France)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000434395     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980466s     Document Type: Article

References (34)

1. Clark, T. J. Am. Chem. Soc. 1988, 110, 1672 and references therein.
2. Gill, P. M. W.; Radom, L. J. Am. Chem. Soc. 1988, 110, 4931.
3. (a) Janssen, R. A. J.; Aagaard, O. M.; van der Woerd, M. J.; Buck, H. M. Chem. Phys. Lett. 1990, 171, 127.
4. (b) Aagaard, O. M.; de Waal, B. F. M.; Cabbolet, M. J. T. F.; Janssen, R. A. J. J. Phys. Chem. 1992, 96, 614.
5. For leading references, see: (a) Asmus, K.-D. In Sulfur-Centered Reactive Intermediates in Chemistry and Biology; Chatgilialoglu, C., Amus K.-D., Eds.; Plenum Press: New York and London, 1990; p 155. (b) Gilbert B. C. In ref 4a, p 135. (c) Asmus, K.-D. Acc. Chem. Res. 1979, 12, 436 and references therein.
6. For leading references, see: (a) Asmus, K.-D. In Sulfur-Centered Reactive Intermediates in Chemistry and Biology; Chatgilialoglu, C., Amus K.-D., Eds.; Plenum Press: New York and London, 1990; p 155. (b) Gilbert B. C. In ref 4a, p 135. (c) Asmus, K.-D. Acc. Chem. Res. 1979, 12, 436 and references therein.
7. For leading references, see: (a) Asmus, K.-D. In Sulfur-Centered Reactive Intermediates in Chemistry and Biology; Chatgilialoglu, C., Amus K.-D., Eds.; Plenum Press: New York and London, 1990; p 155. (b) Gilbert B. C. In ref 4a, p 135. (c) Asmus, K.-D. Acc. Chem. Res. 1979, 12, 436 and references therein.
8. An account of the literature on homodimeric and heterodimeric radical ions and neutral radicals can be found in: (a) refs 1 and 2. (b) Hiberty, P. C.; Humbel, S.; Danovich, D.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 9003. (c) Abu-Raqabah, A.; Symons, M. C. R. J. Chem. Soc., Faraday Trans. 1990, 86, 3293.
9. An account of the literature on homodimeric and heterodimeric radical ions and neutral radicals can be found in: (a) refs 1 and 2. (b) Hiberty, P. C.; Humbel, S.; Danovich, D.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 9003. (c) Abu-Raqabah, A.; Symons, M. C. R. J. Chem. Soc., Faraday Trans. 1990, 86, 3293.
10. An account of the literature on homodimeric and heterodimeric radical ions and neutral radicals can be found in: (a) refs 1 and 2. (b) Hiberty, P. C.; Humbel, S.; Danovich, D.; Shaik, S. J. Am. Chem. Soc. 1995, 117, 9003. (c) Abu-Raqabah, A.; Symons, M. C. R. J. Chem. Soc., Faraday Trans. 1990, 86, 3293.
11. (a) McKee, M. L. Chem. Phys. Lett. 1990, 165, 265.
12. (b) McKee, M. L. J. Phys. Chem. 1990, 94, 8553.
13. (c) McKee, M. L. Chem. Phys. Lett. 1991, 179, 559.
14. Qin, X.-Z.; Meng Q.-C; Williams, F. J. Am. Chem. Soc. 1987, 109, 6778.
15. Sohlberg, K. J. Mol. Struct. (THEOCHEM) 1995, 339, 195.
16. Shaik, S.; Hiberty, P. C. Adv. Quantum Chem. 1995, 26, 99.
17. At an F2-F3 distance of 2 Å, the overlap between two 2s AOs or between two parallel 2p AOs, respectively, located on the F2 and F3 atoms, is about four times smaller than the overlap between two 2p AOs that point toward each other.
18. *′ overlap.
19. Tozer, D. J.; Handy, N. C.; Amos, R. D.; Pople, J. A.; Nobes, R. H.; Xie, Y.; Schaefer, H. F. Mol. Phys. 1993, 79, 777.
20. Murphy, R.; Schaefer, H. F.; Nobes, R. H.; Radom, L.; Pitzer, R. S. Int. Rev. Phys. Chem. 1986, 5, 229.
21. Hiberty, P. C.; Humbel, S.; Archirel, P. J. Phys. Chem. 1994, 98, 11697.
22. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
23. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
24. For a comparison between UCCSD and RCCSD results in openshell systems, see: Stanton, J. F. J. Chem. Phys. 1994, 101, 5371.
25. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
26. Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513.
27. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision C3, Gaussian, Inc.: Pittsburgh, PA, 1992.
28. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structures. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
29. Tuckett, R. P.; Dale, A. R.; Jaffrey, D. M.; Jarrett, P. S.; Kelly, T. Mol. Phys. 1983, 49, 475.
30. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996,100, 12960.
31. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1991, 95, 6652.
32. Laidig, W. D.; Saxe, P.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 887.
33. Davidson, E. R. Chem. Phys. Lett. 1973, 21, 565.
34. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.