Isofulminic acid, HONC: Ab initio theory and microwave spectroscopy

Journal of Chemical Physics

Volumn 131, Issue 17, 2009, Pages

  Mladenović, Mirjana ^a   Lewerenz, Marius ^a   McCarthy, Michael C ^b,c   Thaddeus, Patrick ^b,c  

^a Laboratoire de Modélisation et Simulation Multi Echelle   (France)

^b HARVARD UNIVERSITY   (United States)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO THEORY; ASTRONOMICAL DETECTION; CARBON-13; CENTRIFUGAL DISTORTION CONSTANTS; COUPLED CLUSTERS; ELECTRONIC STRUCTURE CALCULATIONS; FOURIER TRANSFORM MICROWAVE SPECTROSCOPY; INFRARED INTENSITY; ISOCYANIC ACIDS; ISOTOPIC SPECIES; OXYGEN-18; QUADRUPOLE COUPLING CONSTANTS; ROTATIONAL CONSTANTS; ROTATIONAL SPECTROSCOPY; ROTATIONAL TRANSITION; SPECTROSCOPIC PARAMETERS; STABLE ISOMERS; VIBRATIONAL FREQUENCIES;

ASTRONOMICAL SATELLITES; CENTRIFUGATION; DEUTERIUM; ELECTRONIC STRUCTURE; ISOMERS; MICROWAVE SPECTROSCOPY; MICROWAVES; MOLECULAR OXYGEN; RADIO TELESCOPES; SPACECRAFT OBSERVATORIES; TELESCOPES;

ACIDS;

CYANIC ACID DERIVATIVE; ISOFULMINIC ACID; ISOTOPE; NITROGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; FOURIER ANALYSIS; MICROWAVE RADIATION; QUANTUM THEORY; ROTATION; SPECTROSCOPY; VIBRATION;

CYANATES; ELECTRONS; FOURIER ANALYSIS; ISOTOPES; MICROWAVES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; QUANTUM THEORY; ROTATION; SPECTRUM ANALYSIS; VIBRATION;

EID: 70449379893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3257680     Document Type: Article

References (57)

1. J. H. Teles, G. Maier, B. A. Hess, Jr., L. J. Schaad, M. Winnewisser, and B. P. Winnewisser, Chem. Ber. 0009-2940 122, 753 (1989) (and references therein). 10.1002/cber.19891220425
2. A. D. McLean, G. H. Loew, and D. S. Berkowitz, J. Mol. Spectrosc. 0022-2852 64, 184 (1977). 10.1016/0022-2852(77)90258-2
3. D. Poppinger, L. Radom, and J. A. Pople, J. Am. Chem. Soc. 0002-7863 99, 7806 (1977). 10.1021/ja00466a010
4. N. Pinnavaia, M. J. Bramley, M. -D. Su, W. H. Green, and N. C. Handy, Mol. Phys. 0026-8976 78, 319 (1993). 10.1080/00268979300100261
5. M. S. Schuurman, S. R. Muir, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 0021-9606 120, 11586 (2004). 10.1063/1.1707013
6. M. Mladenović and M. Lewerenz, Chem. Phys. 0301-0104 343, 129 (2008). 10.1016/j.chemphys.2007.06.033
7. M. Mladenović, M. Elhiyani, and M. Lewerenz, J. Chem. Phys. 0021-9606 131, 034302 (2009). 10.1063/1.3173275
8. D. Buhl, L. E. Snyder, and J. Edrich, Nature (London) 0028-0836 243, 513 (1973). 10.1038/243513a0
9. R. Kewley, K. V. L. N. Sastry, and M. Winnewisser, J. Mol. Spectrosc. 0022-2852 10, 418 (1963). 10.1016/0022-2852(63)90188-7
10. J. M. Jackson, J. T. Armstrong, and A. H. Barrett, Astrophys. J. 0004-637X 280, 608 (1984). 10.1086/162033
11. N. Q. Rieu, C. Henkel, J. M. Jackson, and R. Mauersberger, Astron. Astrophys. 0004-6361 241, L33 (1991).
12. I. Zinchenko, C. Henkel, and R. Q. Mao, Astron. Astrophys. 0004-6361 361, 1079 (2000).
13. M. Wang, C. Henkel, Y. -N. Chin, J. B. Whiteoak, M. H. Cunningham, R. Mauersberger, and D. Muders, Astron. Astrophys. 0004-6361 422, 883 (2004). 10.1051/0004-6361:20035722
14. S. Martín, M. A. Requena-Torres, J. Martín-Pintado, and R. Mauersberger, Astrophys. J. 0004-637X 678, 245 (2008). 10.1086/533409
15. S. Brünken, C. A. Gottlieb, M. C. McCarthy, and P. Thaddeus, Astrophys. J. 0004-637X 697, 880 (2009). 10.1088/0004-637X/697/1/880
16. S. Brünken, A. Belloche, S. Martín, L. Verheyen, and K. M. Menten, " Interstellar HOCN in the Galactic center region.," Astron. Astrophys. 0004-6361 (submitted).
17. N. Marcelino, N. J. Cernicharo, N. B. Tercero, and E. Roueff, Astrophys. J. 0004-637X 690, L27 (2009). 10.1088/0004-637X/690/1/L27
18. B. P. Winnewisser, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, (Academic, Orlando, 1985), Vol. 3, p. 321 (and references therein).
19. M. Winnewisser, B. P. Winnewisser, I. R. Medvedev, F. C. De Lucia, S. C. Ross, and L. M. Bates, J. Mol. Struct. 0022-2860 798, 1 (2006) (and references therein). 10.1016/j.molstruc.2006.06.036 (Pubitemid 44485696)
20. M. E. Jacox and D. E. Milligan, J. Chem. Phys. 0021-9606 40, 2457 (1964). 10.1063/1.1725546
21. V. E. Bondybey, J. H. English, C. W. Mathews, and R. J. Contolini, J. Mol. Spectrosc. 0022-2852 92, 431 (1982). 10.1016/0022-2852(82)90113-8
22. G. Maier, J. H. Teles, B. A. Hess, Jr., and L. J. Schaad, Angew. Chem., Int. Ed. Engl. 0570-0833 27, 938 (1988). 10.1002/anie.198809381
23. G. Maier, A. Bothur, J. Eckwert, H. P. Reisenauer, and T. Stumpf, Liebigs. Ann. 1997, 2505 (1997). 10.1002/jlac.199719971213
24. C. Wentrup, B. Gerecht, and H. Briehl, Angew. Chem., Int. Ed. Engl. 0570-0833 18, 467 (1979). 10.1002/anie.197904671
25. D. McNaughton and C. J. Evans, Z. Phys. Chem. 0942-9352 214, 1313 (2000). 10.1524/zpch.2000.214.10.1313
26. D. Poppinger and L. Radom, J. Am. Chem. Soc. 0002-7863 100, 3674 (1978). 10.1021/ja00480a004
27. C. Wentrup, B. Gerecht, D. Laqua, H. Briehl, H. -W. Winter, H. P. Reisenauer, and M. Winnewisser, J. Org. Chem. 0022-3263 46, 1046 (1981). 10.1021/jo00318a050
28. A. M. Mebel, A. Luna, M. C. Lin, and K. Morokuma, J. Chem. Phys. 0021-9606 105, 6439 (1996). 10.1063/1.472494
29. Y. -Q. Ding, D. -C. Fang, and R. -Z. Liu, Mol. Phys. 0026-8976 103, 767 (2005). 10.1080/00268970412331333438
30. M. Mladenović, M. Elhiyani, and M. Lewerenz, J. Chem. Phys. 0021-9606 130, 154109 (2009). 10.1063/1.3111810
31. J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, R. J. Bartlett with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Juślius, W. J. Lauderdale, T. Metzroth, C. Michauk, D. P. O'Neill, D. R. Price, K. Ruud, F. Schiffmann, M. E. Varner, J. Vázquez and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen). For the current version, see http://www.aces2.de.
32. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
33. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 103, 4572 (1995). 10.1063/1.470645
34. R. A. Creswell and A. G. Robiette, Mol. Phys. 0026-8976 36, 869 (1978). 10.1080/00268977800101991
35. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules, Molecular Spectra & Molecular Structure, Vol. II, (corrected reprint of 1945 edition) (Krieger, Malabar FL, 1991).
36. W. H. Hocking, M. C. L. Gerry, and G. Winnewisser, Can. J. Phys. 0008-4204 53, 1869 (1975). 10.1139/p75-239
37. R. Takashi, K. Tanaka, and T. Tanaka, J. Mol. Spectrosc. 0022-2852 138, 450 (1989). 10.1016/0022-2852(89)90012-X
38. G. L. Blackman, R. D. Brown, P. D. Godfrey, and H. I. Gunn, Nature (London) 0028-0836 261, 395 (1976). 10.1038/261395a0
39. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972), Vol. 3, p. 115.
40. M. Mladenović, " Spectroscopic properties of the four most stable CHNO isomers from ab initio CCSD(T) studies.," J. Chem. Phys. 0021-9606 (in preparation).
41. M. Mladenović, J. Chem. Phys. 0021-9606 112, 1082 (2000). 10.1063/1.480663
42. A. V. Lapinov, G. Y. Golubiatnikov, V. N. Markov, and A. Guarnieri, Astron. Lett. 1063-7737 33, 121 (2007). 10.1134/S1063773707020065
43. P. Pyykkö, Mol. Phys. 0026-8976 106, 1965 (2008). 10.1080/00268970802018367
44. B. M. Wong, Phys. Chem. Chem. Phys. 1463-9076 10, 5599 (2008). 10.1039/b807672c
45. H. A. Bechtel, A. H. Steeves, and R. W. Field, Astrophys. J. 0004-637X 649, L53 (2006). 10.1086/508272 (Pubitemid 44770534)
46. M. Mladenović, J. Chem. Phys. 0021-9606 112, 1070 (2000). 10.1063/1.480662
47. B. P. Dailey, J. Phys. Chem. 0022-3654 57, 490 (1953). 10.1021/j150506a003
48. C. H. Townes and B. P. Dailey, J. Chem. Phys. 0021-9606 17, 782 (1949). 10.1063/1.1747400
49. G. Schaftenaar and J. H. Noordik, J. Comput.- Aided Mol. Des. 14, 123 (2000). 10.1023/A:1008193805436 0920-654X (Pubitemid 30110670)
50. M. C. McCarthy, W. Chen, M. J. Travers, and P. Thaddeus, Astrophys. J., Suppl. Ser. 0067-0049 129, 611 (2000) (and references therein). 10.1086/313428
51. G. Maier, Pure Appl. Chem. 0033-4545 63, 275 (1991). 10.1351/ pac199163020275
52. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes (Cambridge University Press, Cambridge, 1986).
53. M. C. McCarthy, C. A. Gottlieb, H. Gupta, and P. Thaddeus, Astrophys. J. 0004-637X 652, L141 (2006). 10.1086/510238
54. H. Gupta, S. Brünken, F. Tamassia, C. A. Gottlieb, M. C. McCarthy, and P. Thaddeus, Astrophys. J. 0004-637X 655, L57 (2007). 10.1086/511766
55. S. Brünken, C. A. Gottlieb, H. Gupta, M. C. McCarthy, and P. Thaddeus, Astron. Astrophys. 0004-6361 464, L33 (2007). 10.1051/0004-6361: 20066964 (Pubitemid 46506749)
56. C. A. Gottlieb, S. Brünken, M. C. McCarthy, and P. Thaddeus, J. Chem. Phys. 0021-9606 126, 191101 (2007). 10.1063/1.2737442 (Pubitemid 46794100)
57. M. C. McCarthy and P. Thaddeus, J. Chem. Phys. 0021-9606 129, 054314 (2008). 10.1063/1.2960626