Electron-driven acid-base chemistry: Proton transfer from hydrogen chloride to ammonia

Science

Volumn 319, Issue 5865, 2008, Pages 936-939

  Eustis, Soren N ^a   Radisic, Dunja ^a   Bowen, Kit H ^a   Bachorz, Rafa A ^b,c   Haranczyk, Maciej ^c,d   Schenter, Gregory K ^c   Gutowski, Maciej ^c,d,e  

^a JOHNS HOPKINS UNIVERSITY   (United States)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF GDA SK   (Poland)

^e HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; AMMONIUM CHLORIDE; CHLORIDE ION; HYDROCHLORIC ACID; SODIUM CHLORIDE;

AMMONIA; CHEMISTRY; CHLORIDE; ELECTRON; HYDROGEN; RADICAL; SALT; SPECTROSCOPY;

AB INITIO CALCULATION; ACID BASE BALANCE; ARTICLE; CHEMISTRY; DIPOLE; ELECTRON; HYDROGEN BOND; MOLECULAR INTERACTION; PRIORITY JOURNAL; PROTON TRANSPORT; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 39349097491     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.1151614     Document Type: Article

References (33)

1. R. S. Mulliken, W. B. Person, Molecular Complexes, A Lecture and Reprint Volume (Wiley-Interscience, New York, 1969).
2. N. W. Howard, A. C. Legon, J. Chem. Phys. 88, 4694 (1988).
3. A. C. Legon, Chem. Soc. Rev. 22, 153 (1993).
4. B. Cherng, F.-M. Tao, J. Chem. Phys. 114, 1720 (2001).
5. F.-M. Tao, J. Chem. Phys. 110, 11121 (1999).
6. R. Cazar, A. Jamka, F.-M. Tao, Chem. Phys. Lett. 287, 549 (1998).
7. I. Alkorta, I. Rozas, O. Mo, M. Yanez, J. Elguero, J. Phys. Chem. A 105, 7481 (2001).
8. A. Brciz, A. Karpfen, H. Lischka, P. Schuster, Chem. Phys. 89, 337 (1984).
9. A. Famulari, M. Sironi, M. Raimondi, in Quantum Systems in Chemistry and Physics (Springer, Netherlands, 2000), vol. 1, pp. 361-379.
10. Z. Latajka, S. Sakai, K. Morokuma, H. Ratajczak, Chem. Phys. Lett. 110, 464 (1984).
11. G. Corongiu et al., Int. J. Quant. Chem. 59, 119 (1996).
12. S. Y. Reece, J. M. Hodgkiss, J. Stubbe, D. G. Nocera, Philos. Trans. R. Soc. B 361, 1351 (2006).
13. D. Radisic et al., J. Am. Chem. Soc. 127, 6443 (2005).
14. J.-Y. Fang, S. Hammes-Schiffer, J. Chem. Phys. 106, 8442 (1997).
15. J. V. Coe, J. T. Snodgrass, C. B. Friedhoff, K. M. McHugh, K. H. Bowen, J. Chem. Phys. 87, 4302 (1987).
16. MOLPRO, version 2006.1, a package of ab initio programs; H. J. Werner et al. (www.molpro.net).
17. Gaussian 03, Revision C.02; M. J. Frisch et al., Gaussian, Inc., Wallingford CT, 2004.
18. P. R. Taylor, Lecture Notes in Quantum Chemistry II, B. O. Roos, Ed. (Springer-Verlag, Berlin, 1994).
19. -.
20. B. C. Garrett, D. G. Truhlar, J. Am. Chem. Soc. 101, 5207 (1979).
21. D. T. Colbert, W. H. Miller, J. Chem. Phys. 96, 1982 (1992).
22. C. S. Brauer et al., J. Phys. Chem. A 110, 10025 (2006).
23. C. Desfrançois et al., Phys. Rev. Lett. 72, 48 (1994).
24. R. N. Compton et al., J. Chem. Phys. 105, 3472 (1996).
25. P. Skurski, M. Gutowski, J. Chem. Phys. 111, 3004 (1999).
26. G. Herzberg, Annu. Rev. Phys. Chem. 38, 27 (1987).
27. R. A. Bachorz, M. Haranczyk, I. Dabowska, J. Rak, M. Gutowski, J. Chem. Phys. 122, 204304 (2005).
28. A. J. Barnes, T. R. Beech, Z. Mielke, J. Chem. Soc. Faraday Trans. II 80, 455 (1984).
29. M. J. T. Jordan, J. E. Del Bene, J. Am. Chem. Soc. 122, 2101 (2000).
30. T. M. Miller, D. G. Leopold, K. K. Murray, W. C. Lineberger, J. Chem. Phys. 85, 2368 (1986).
31. R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
32. ChemCraft Version 1.5 (build 276), www.chemcraftprog.org.
33. This material is based in part on work supported by National Science Foundation grant CHE-0517337 (K.H.B.). We also thank the Polish State Committee for Scientific Research (KBN) for support under grants DS/8000-4-0026-8 (M.G.) and N204 127 31/2963 (M.H.) and the U.S. Department of Energy (DOE) Office of Basic Energy Sciences Chemical Sciences program (M.G. and G.K.S.). The research of R.A.B. was supported by the Deutsche Forschungsgemeinschaft (DFG) through the Center for Functional Nanostructures (CFN, Project No. C3.3) and by a grant from the Ministry of Science, Research and the Arts of Baden-Württemberg (Az: 7713.14-300). M.H. is a holder of an award from the Foundation for Polish Science (FNP). This research was performed in part at the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory at Pacific Northwest National Laboratory, operated for the U.S. DOE by Battelle.