Quantum-induced symmetry breaking explains infrared spectra of CH 5 + isotopologues

Nature Chemistry

Volumn 2, Issue 4, 2010, Pages 298-302

  Ivanov, Sergei D ^a,d   Asvany, Oskar ^b,d   Witt, Alexander ^a   Hugo, Edouard ^b   Mathias, Gerald ^a   Redlich, Britta ^c   Marx, Dominik ^a   Schlemmer, Stephan ^b  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITY OF COLOGNE   (Germany)

^c FOM INSTITUTE FOR PLASMA PHYSICS RIJNHUIZEN   (Netherlands)

^d UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77950287198     PISSN: 17554330     EISSN: 17554349     Source Type: Journal    
DOI: 10.1038/nchem.574     Document Type: Article

References (35)

1. Saykally, R. J. Infrared laser spectroscopy of molecular ions. Science 239, 157-161 (1988).
2. +. Nature 366, 512-513 (1993).
3. 2)n (n= 1,2,3). Science 269, 57-59 (1995).
4. +. Nature 375, 216-218 (1995).
5. +: The infrared spectrum observed. Science 284, 135-137 (1999).
6. +: The cheshire cat smiles. Science 284, 59-61 (1999).
7. + stability and mass spectrometry (Response). Science 286, 1051a (1999); see www.sciencemag.org/cgi/ content/full/286/5442/1051a.
8. +. Science 309, 1219-1222 (2005).
9. Borman, S. Protonated methane probed. Chem. Eng. News 83, 45-48 (2005).
10. Borman, S. Chemistry highlights 2005. Chem. Eng. News 83, 15-20 (2005).
11. +. Science 311, 60-63 (2006).
12. Olah, G. A. & Rasul, G. From Kekulé's tetravalent methane to five-, six-, and seven-coordinate protonated methanes. Acc. Chem. Res. 30, 245-250 (1997).
13. Olah, G. A., Prakash, G. K. S. & Sommer, J. Superacids Ch. 3, 5 (Wiley, 1985).
14. Olah, G. A., Prakash, G. K. S., Williams, R. E., Field, L. D. & Wade, K. Hypercarbon Chemistry Ch. 1, 5, 7 (Wiley, 1987).
15. Oka, T. Infrared spectroscopy of carbo-ions. Phil. Trans. R. Soc. Lond. A 324, 81-95 (1988).
16. Herbst, E. Chemistry of star-forming regions. J. Phys. Chem. A 109, 4017-4029 (2005).
17. + ions and deuterated variants via collisions. Phys. Chem. Chem. Phys. 7, 1583-1591 (2005).
18. + based on ab initio simulations. Phys. Chem. Chem. Phys. 8, 573-586 (2006).
19. 3 +H. + H. J. Chem. Phys. 117, 2068-2075 (2002).
20. Schlemmer, S. & Asvany, O. Laser induced reactions in a 22-pole ion trap. J. Phys.: Conf. Series 4, 134-141 (2005).
21. Marx, D. & Hutter, J. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge Univ. Press, 2009).
22. Wilson, E. B. Jr, Decius, J. C. & Cross, P. C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (McGraw-Hill, 1955).
23. Wolfsberg, M. Isotope effects. Annu. Rev. Phys. Chem. 20, 449-478 (1969).
24. 5 2. Theoret. Chim. Acta (Berlin) 33, 239-247 (1974).
25. +: The never-ending story or the final word? J. Chem. Phys. 99, 3716-3720 (1993).
26. +. Angew. Chem. Int. Ed. Engl. 36, 2077-2080 (1997).
27. +: The story goes on. An explicitly correlated coupled-cluster study. J. Chem. Phys. 106, 1863-1869 (1997).
28. Deskevich, M. P., McCoy, A. B., Hutson, J. M. & Nesbitt, D. J. Large-amplitude quantum mechanics in polyatomic hydrides. II. A particle-on-a-sphere model for XHn (n= 4,5). J. Chem. Phys. 128, 094306 (2008).
29. + in full dimensionality. J. Phys. Chem. A 108, 4991-4994 (2004).
30. +. J. Am. Chem. Soc. 128, 3478-3479 (2006).
31. + and its deuterated analogues. J. Phys. Chem. A 110, 8213-8220 (2006).
32. +. Phys. Rev. Lett. 100, 233004 (2008).
33. Oepts, D., van der Meer, A. F. G. & van Amersfoort, P. W. The free-electronlaser user facility FELIX . Infrared Phys. Technol. 36, 297-308 (1995).
34. Marx, D. & Hutter, J. Modern Methods and Algorithms of Quantum Chemistry (ed. Grotendorst, J.) 301-449 (NIC, FZ Jülich, 2000).
35. Hutter, J. et al. CPMD Software Package, see www.cpmd.org.