Quantum deconstruction of the infrared spectrum of CH5 +

Science

Volumn 311, Issue 5757, 2006, Pages 60-63

  Huang, Xinchuan ^a   McCoy, Anne B ^b   Bowman, Joel M ^a   Johnson, Lindsay M ^b   Savage, Chandra ^c,d   Dong, Feng ^c,d   Nesbitt, David J ^c,d  

^a EMORY UNIVERSITY   (United States)

^b OHIO STATE UNIVERSITY   (United States)

^c NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^d UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INFRARED SPECTROSCOPY; ISOMERIZATION; POTENTIAL ENERGY; QUANTUM THEORY;

CH5+; DIPOLE MOMENT; QUANTUM DECONSTRUCTION;

HYDROCARBONS;

METHANE;

SCIENCE IN GENERAL;

AB INITIO CALCULATION; ARTICLE; CALCULATION; DIPOLE; ELECTRIC POTENTIAL; INFRARED SPECTROSCOPY; ISOMERISM; MOLECULAR MODEL; OPTICAL RESOLUTION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; QUANTUM THEORY;

EID: 30344488141     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.1121166     Document Type: Article

References (34)

1. O. Asvany et al., Science 309, 1219 (2005).
2. V. L. Tal'roze, A. K. Lyubimova, Dokladi no Bulgarskata Akademiya na Naukite SSSR 86, 909 (1952).
3. K. Hiraoka, K. P. Kebarle, J. Am. Chem. Soc. 97, 4179 (1975).
4. K. Hiraoka, T. Mori, Chem. Phys. Lett. 161, 111 (1989).
5. R. J. Saykally, Science 239, 157 (1988).
6. D. W. Boo, Z. F. Liu, A. G. Suits, J. S. Tse, Y. T. Lee, Science 269, 57 (1995).
7. E. T. White, J. Tang, T. Oka, Science 284, 135 (1999).
8. C. Savage, F. Dong, D. J. Nesbitt, paper presented at 60th International Symposium on Molecular Spectroscopy, Columbus, OH, 20-24 June 2005.
9. A. Olah, G. Rasul, Acc. Chem. Res. 30, 245 (1997).
10. A. Komornicki, D. A. Dixon J. Chem. Phys. 86, 5625 (1987).
11. P. V. Schleyer, J. W. D. Carneiro, J. Comput. Chem. 13, 997 (1992).
12. P. R. Schreiner, S. J. Kim, H. F. Schaefer, P. V. Schleyer, J. Chem. Phys. 99, 3716 (1993).
13. H. Müller, W. Kutzelnigg, J. Noga, W. Klopper, J. Chem. Phys. 106, 1863 (1997).
14. For a review through 2000, see (32).
15. A. Brown, B. J. Braams, K. Christoffel, Z. Jin, J. M. Bowman, J. Chem. Phys. 119, 8790 (2003).
16. A. B. McCoy et al., J. Phys. Chem. A 108, 4991 (2004).
17. A. Brown, A. B. McCoy, B. J. Braams, Z. Jin, J. M. Bowman, J. Chem. Phys. 121, 4105 (2004).
18. K. C. Thompson, D. L. Crittenden, M. J. T. Jordan, J. Am. Chem. Soc. 127, 4954 (2005).
19. Z. Jin, B. Braams, J. M. Bowman, J. Phys. Chem. A, Hase Festschrift Issue, in press; appeared online as an ASAP article, 5 October 2005 doi: 10.1021/jp053848o.
20. D. Marx, M. Parrinello, Nature 375, 216 (1995).
21. D. Marx, M. Parrinello, Science 271, 179 (1996).
22. D. Marx, M. Parrinello, Z. Phys. D 41, 253 (1997).
23. J. Tse, D. D. Klug, K. Laasonen, Phys. Rev. Lett. 74, 876 (1995).
24. s(II) saddle point.
25. J. M. Bowman, S. Carter, X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003).
26. N. I. Hammer et al., J. Chem. Phys. 122, 244301 (2005).
27. -1 lower than those from the 4MR calculations used to obtain the spectrum.
28. A more complete description of the slit discharge apparatus with application to high-resolution jet-cooled spectra of molecular ions can be found in (33).
29. M. P. Deskevich, D. J. Nesbitt, J. Chem. Phys. 123, 084304 (2005).
30. P. R. Bunker, B. Ostojic, S. Yurchenko, J. Mol. Struct. 695-696, 253 (2004).
31. X. Huang, L. M. Johnson, J. M. Bowman, A. B. McCoy, in preparation.
32. P. R. Schreiner, Angew. Chem. Int. Ed. Engl. 39, 3239 (2000).
33. F. Dong, D. Uy, S. Davis, M. Child, D. J. Nesbitt, J. Chem. Phys. 122, 224301 (2005).
34. We thank the authors of (1) for sharing experimental data, as well as D. Marx for illuminating correspondence about their classical spectral calculations. This work was supported by grants from the National Science Foundation (J.M.B., A.B.M., D.J.N.), the Office of Naval Research (J.M.B.), and the Air Force Office of Scientific Research (D.J.N.). C.S. acknowledges support from a National Research Council postdoctoral fellowship.