Communication: Spectroscopic consequences of proton delocalization in OCHCO+

Journal of Chemical Physics

Volumn 143, Issue 7, 2015, Pages

  Fortenberry, Ryan C ^a   Yu, Qi ^b   Mancini, John S ^b   Bowman, Joel M ^b   Lee, Timothy J ^c   Crawford, T Daniel ^d   Klemperer, William F ^e   Francisco, Joseph S ^f  

^a GEORGIA SOUTHERN UNIVERSITY   (United States)

^b EMORY UNIVERSITY   (United States)

^c NASA AMES RESEARCH CENTER   (United States)

^d VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^e HARVARD UNIVERSITY   (United States)

^f UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC STRUCTURE; CARBON; CARBON MONOXIDE; MOLECULES; NUMERICAL METHODS; POSITIVE IONS; POTENTIAL ENERGY;

ATMOSPHERIC MOLECULES; CONFIGURATION-INTERACTION CALCULATIONS; COUPLED CLUSTER COMPUTATIONS; DIFFUSION MONTE CARLO; HIGH LEVEL QUANTUM CHEMICAL METHODS; INTERSTELLAR MOLECULES; SELF-CONSISTENT FIELD; VIBRATIONAL CONFIGURATION-INTERACTION;

QUANTUM CHEMISTRY;

EID: 84939818256     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4929345     Document Type: Article

References (46)

1. D. Buhl and L. E. Snyder, Nature 228, 267 (1970). 10.1038/228267a0
2. R. W. Wilson, K. B. Jefferts, and A. A. Penzias, Astrophys. J. 161, L43 (1970). 10.1086/180567
3. E. Herbst and W. Klemperer, Astrophys. J. 188, 255 (1974). 10.1086/152712
4. J. M. L. Martin, P. R. Taylor, and T. J. Lee, J. Chem. Phys. 99, 286 (1993). 10.1063/1.465806
5. P. Botschwina, M. Horn, J. Flügge, and S. Seeger, J. Chem. Soc., Faraday Trans. 89, 2219 (1993). 10.1039/ft9938902219
6. K. R. Jennings, J. V. Headley, and R. S. Mason, Int. J. Mass. Spectrom. Ion Phys. 45, 315 (1982). 10.1016/0020-7381(82)85061-4
7. K. Terrill and D. J. Nesbitt, Phys. Chem. Chem. Phys. 12, 8311 (2010). 10.1039/c002774j
8. B. E. Turner, E. Herbst, and R. Terzieva, Astrophys. J. Suppl. Ser. 126, 427 (2000). 10.1086/313301
9. J. A. Luine and G. H. Dunn, Astrophys. J. 299, L67 (1985). 10.1086/184582
10. W. F. Klemperer, Proc. Natl. Acad. Sci. U. S. A. 103, 12232 (2006). 10.1073/pnas.0605352103
11. W. Klemperer and V. Vaida, Proc. Natl. Acad. Sci. U. S. A. 103, 10584 (2006). 10.1073/pnas.0508231103
12. W. F. Klemperer, Annu. Rev. Phys. Chem. 62, 173 (2011). 10.1146/annurev-physchem-032210-103332
13. C. E. Cotton, J. S. Francisco, R. Linguerri, and A. O. Mitrushchenkov, J. Chem. Phys. 136, 184307 (2012). 10.1063/1.4707336
14. M. Mladenovcić and E. Roueff, Astron. Astrophys. 566, A144 (2014). 10.1051/0004-6361/201423733
15. R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, J. Chem. Phys. 136, 234309 (2012). 10.1063/1.4729309
16. R. C. Fortenberry, X. Huang, J. S. Francisco, T. D. Crawford, and T. J. Lee, J. Phys. Chem. A 116, 9582 (2012). 10.1021/jp3073206
17. X. Huang, R. C. Fortenberry, and T. J. Lee, J. Chem. Phys. 139, 084313 (2013). 10.1063/1.4819069
18. X. Huang, P. R. Taylor, and T. J. Lee, J. Phys. Chem. A 115, 5005 (2011). 10.1021/jp2019704
19. D. Zhao, K. D. Doney, and H. Linnartz, Astrophys. J. Lett. 791, L28 (2014). 10.1088/2041-8205/791/2/L28
20. R. C. Fortenberry, X. Huang, T. D. Crawford, and T. J. Lee, J. Phys. Chem. A 118, 7034 (2014). 10.1021/jp506441g
21. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
22. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
23. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2000). 10.1063/1.3054300
24. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537
25. B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). 10.1080/01442350903234923
26. See supplementary material at http://dx.doi.org/10.1063/1.4929345 E-JCPSA6-143-063532 for information related to the force constants computed for this molecule.
27. Y. Wang and J. M. Bowman, J. Chem. Phys. 139, 154303 (2013). 10.1063/1.4824713
28. S. Carter, J. M. Bowman, and N. C. Handy, Theor. Chem. Acc. 100, 191 (1998). 10.1007/s002140050379
29. J. M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003). 10.1080/0144235031000124163
30. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934). 10.1103/PhysRev.46.618
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, gaussian 09, Revision D.01, Gaussian, Inc., Wallingford, CT, 2009.
32. X. Huang and T. J. Lee, J. Chem. Phys. 129, 044312 (2008). 10.1063/1.2957488
33. X. Huang and T. J. Lee, J. Chem. Phys. 131, 104301 (2009). 10.1063/1.3212560
34. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer III, J. Chem. Phys. 87, 5361 (1987). 10.1063/1.453655
35. G. E. Scuseria, J. Chem. Phys. 94, 442 (1991). 10.1063/1.460359
36. J. M. L. Martin and P. R. Taylor, Chem. Phys. Lett. 225, 473 (1994). 10.1016/0009-2614(94)87114-0
37. J. M. L. Martin and T. J. Lee, Chem. Phys. Lett. 258, 136 (1996). 10.1016/0009-2614(96)00658-6
38. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
39. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
40. M. Douglas and N. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
41. W. D. Allen et al., INTDER 2005 is a general program, which performs vibrational analysis and higher-order non-linear transformations, The Center for Computational and Quantum Chemistry at the University of Georgia, 2005.
42. J. F. Gaw, A. Willets, W. H. Green, and N. C. Handy, in Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman and M. A. Ratner (JAI Press, Inc., Greenwich, Connecticut, 1991), pp. 170-185.
43. D. Papousek and M. R. Aliev, Molecular Vibration-Rotation Spectra (Elsevier, Amsterdam, 1982).
44. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic Press, New York, 1972), pp. 115-140.
45. J. K. G. Watson, in Vibrational Spectra and Structure, edited by J. R. During (Elsevier, Amsterdam, 1977), pp. 1-89.
46. T. J. Lee, J. Am. Chem. Soc. 111, 7362 (1989). 10.1021/ja00201a013