A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H217O

Journal of Chemical Physics

Volumn 131, Issue 23, 2009, Pages

  Puzzarini, Cristina ^a   Cazzoli, Gabriele ^a   Harding, Michael E ^b,c   Vázquez, Juana ^c   Gauss, Jürgen ^a,b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; DIAMAGNETIC CONTRIBUTIONS; EXPERIMENTAL INVESTIGATIONS; HYPERFINE PARAMETERS; HYPERFINE STRUCTURE; NUCLEAR MAGNETIC SHIELDINGS; QUANTUM CHEMICAL COMPUTATIONS; QUANTUM-CHEMICAL CALCULATION; ROTATIONAL SPECTRA; SPIN-ROTATION CONSTANTS; SPIN-ROTATIONS; SPIN-SPIN INTERACTION; TEMPERATURE CORRECTION; THEORETICAL PREDICTION;

OXYGEN; QUANTUM CHEMISTRY; ROTATION; SPIN DYNAMICS;

MAGNETIC SHIELDING;

EID: 73449147357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3274062     Document Type: Article

References (80)

1. C. J. Jameson, Chem. Rev. (Washington, D.C.) 0009-2665 91, 1375 (1991). 10.1021/cr00007a005
2. D. L. Bryce and R. E. Wasylishen, Acc. Chem. Res. 0001-4842 36, 327 (2003). 10.1021/ar020271+
3. T. D. Gierke and W. H. Flygare, J. Am. Chem. Soc. 0002-7863 94, 7277 (1972). 10.1021/ja00776a006
4. W. H. Flygare, Chem. Rev. (Washington, D.C.) 0009-2665 74, 653 (1974). 10.1021/cr60292a003
5. T. Helgaker, M. Jaszunski, and K. Ruud, Chem. Rev. (Washington, D.C.) 0009-2665 99, 293 (1999). 10.1021/cr960017t
6. J. Gauss and J. F. Stanton, Adv. Chem. Phys. 0065-2385 123, 355 (2002). 10.1002/0471231509.ch6
7. D. Sundholm, J. Gauss, and A. Schäfer, J. Chem. Phys. 0021-9606 105, 11051 (1996). 10.1063/1.472905
8. J. Vaara, J. Loulina, K. Ruud, and T. Helgaker, J. Chem. Phys. 0021-9606 109, 8388 (1998). 10.1063/1.477501 (Pubitemid 128672198)
9. A. A. Auer, J. Gauss, and J. F. Stanton, J. Chem. Phys. 0021-9606 118, 10407 (2003). 10.1063/1.1574314
10. M. E. Harding, M. Lenhart, A. A. Auer, and J. Gauss, J. Chem. Phys. 0021-9606 128, 244111 (2008). 10.1063/1.2943145
11. A. A. Auer, J. Chem. Phys. 0021-9606 131, 024116 (2009). 10.1063/1.3167766
12. M. A. Frerking and W. D. Langer, J. Chem. Phys. 0021-9606 74, 6990 (1981). 10.1063/1.441072
13. R. E. Wasylishen, S. Mooibroek, and J. B. Macdonald, J. Chem. Phys. 0021-9606 81, 1057 (1984). 10.1063/1.447799
14. J. Gauss, Chem. Phys. Lett. 0009-2614 229, 198 (1994). 10.1016/0009-2614(94)01031-5
15. G. Cazzoli, L. Dore, C. Puzzarini, and S. Beninati, Phys. Chem. Chem. Phys. 1463-9076 4, 3575 (2002). 10.1039/b203245g
16. R. E. Wasylishen and D. L. Bryce, J. Chem. Phys. 0021-9606 117, 10061 (2002). 10.1063/1.1518683
17. CCSD(T)/aug-pCV6Z calculations plus vibrational and temperature corrections taken from Ref.. As shown in Refs., higher-order correlation effects have a marginal effect (i.e., they are only of the order of 0.2 ppm) on the oxygen shielding of CO.
18. J. K. G. Watson, Mol. Phys. 0026-8976 15, 479 (1968). 10.1080/00268976800101381
19. F. Matsushima, H. Odashima, T. Iwasaki, S. Tsunekawa, and K. Takagi, J. Mol. Struct. 0022-2860 352-353, 371 (1995). 10.1016/0022-2860(94)08531-L
20. F. Matsushima, H. Nagase, T. Nakauchi, H. Odashima, and K. Takagi, J. Mol. Spectrosc. 0022-2852 193, 217 (1999). 10.1006/jmsp.1998.7736
21. F. C. De Lucia and P. Helminger, J. Mol. Spectrosc. 0022-2852 56, 138 (1975). 10.1016/0022-2852(75)90210-6
22. J. Gauss and D. Sundholm, Mol. Phys. 0026-8976 91, 449 (1997). 10.1080/00268979709482735
23. D. Sundholm and J. Gauss, Mol. Phys. 0026-8976 92, 1007 (1997). 10.1080/00268979709482170
24. C. Puzzarini, S. Coriani, A. Rizzo, and J. Gauss, Chem. Phys. Lett. 0009-2614 409, 118 (2005). 10.1016/j.cplett.2005.04.099 (Pubitemid 40762512)
25. A. Rizzo, C. Puzzarini, S. Coriani, and J. Gauss, J. Chem. Phys. 0021-9606 124, 064302 (2006). 10.1063/1.2165177 (Pubitemid 43248016)
26. G. Cazzoli, C. Puzzarini, S. Stopkowicz, and J. Gauss, Mol. Phys. 0026-8976 106, 1181 (2008). 10.1080/00268970802056052
27. G. Cazzoli, C. Puzzarini, M. E. Harding, and J. Gauss, Chem. Phys. Lett. 0009-2614 473, 21 (2009). 10.1016/j.cplett.2009.03.045
28. G. Cazzoli and L. Dore, J. Mol. Spectrosc. 0022-2852 141, 49 (1990). 10.1016/0022-2852(90)90277-W
29. C. C. Costain, Can. J. Phys. 0008-4204 47, 2431 (1969). 10.1139/p69-299
30. R. S. Winton and W. Gordy, Phys. Lett. A 0375-9601 32, 219 (1970). 10.1016/0375-9601(70)90287-2
31. G. Cazzoli and L. Dore, J. Mol. Spectrosc. 0022-2852 143, 231 (1990). 10.1016/0022-2852(91)90087-Q
32. L. Dore, C. Degli Esposti, A. Mazzavillani, and G. Cazzoli, Chem. Phys. Lett. 0009-2614 300, 489 (1999). 10.1016/S0009-2614(98)01403-1
33. G. Cazzoli, L. Dore, L. Cludi, C. Puzzarini, and S. Beninati, J. Mol. Spectrosc. 0022-2852 215, 160 (2002). 10.1006/jmsp.2002.8604
34. G. Cazzoli, C. Puzzarini, and A. V. Lapinov, Astrophys. J. 0004-637X 592, L95 (2003). 10.1086/377527 (Pubitemid 37089419)
35. C. Puzzarini, L. Dore, and G. Cazzoli, J. Mol. Spectrosc. 0022-2852 217, 19 (2003). 10.1016/S0022-2852(02)00048-6
36. R. S. Winton, " Observations and applications of the Lamb-dip in millimeter-wave molecular spectroscopy.," Ph.D. thesis, Duke University, 1972.
37. V. S. Letokhov and V. P. Chebotayev, Nonlinear Laser Spectroscopy (Springer-Verlag, Berlin, 1977), pp. 238-242, and references therein.
38. G. Cazzoli and C. Puzzarini, J. Mol. Spectrosc. 0022-2852 233, 280 (2005). 10.1016/j.jms.2005.07.009 (Pubitemid 41354283)
39. G. Magerl, W. Schupita, J. M. Frye, W. A. Kreiner, and T. Oka, J. Mol. Spectrosc. 0022-2852 107, 72 (1984). 10.1016/0022-2852(84)90266-2
40. W. Gordy and R. L. Cook, in Microwave Molecular Spectra, 3rd ed., edited by, A. Weissberger, (Wiley, New York, 1984).
41. C. H. Townes and A. L. Schawlow, Microwave Spectroscopy (McGraw-Hill, New York, 1955).
42. H. M. Pickett, J. Mol. Spectrosc. 0022-2852 148, 371 (1991). 10.1016/0022-2852(91)90393-O
43. J. K. G. Watson, in Vibrational Spectra and Structure, edited by, J. R. Durig, (Elsevier, New York, 1977), Vol. 6.
44. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
45. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
46. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 103, 4572 (1995). 10.1063/1.470645
47. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 0166-1280 388, 339 (1996). 10.1016/S0166-1280(96)80048-0
48. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 96, 6796 (1992). 10.1063/1.462569
49. T. van Mourik, Mol. Phys. 0026-8976 96, 529 (1999). 10.1080/ 002689799165396
50. K. L. Bak, J. Gauss, P. Jørgensen, J. Olsen, T. Helgaker, and J. F. Stanton, J. Chem. Phys. 0021-9606 114, 6548 (2001). 10.1063/1.1357225 (Pubitemid 32419528)
51. CFOUR (Coupled Cluster techniques for Computational Chemistry), a quantum-chemical program package by J. F. Stanton, J. Gauss, M. E. Harding, and P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T. -C. Jagau, D. Jonsson, J. Juślius, K. Klein, W. J. Lauderdale, D. Matthews, T. Metzroth, D. P. O'Neill, D. R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, M. E. Varner, J. Vázquez, J. D. Watts, and F. Wang and the integral packages MOLECULE (J. Almlöf and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
52. E. A. C. Lucken, Nuclear Quadrupole Coupling Constants (Academic, London, 1969).
53. J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 200, 1 (1992). 10.1016/0009-2614(92)87036-O
54. P. Pyykkö, Mol. Phys. 0026-8976 106, 1965 (2008). 10.1080/00268970802018367
55. J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 0021-9606 105, 2804 (1996). 10.1063/1.472143
56. J. Gauss, J. Chem. Phys. 0021-9606 116, 4773 (2002). 10.1063/1.1462612 (Pubitemid 34923835)
57. M. Kállay and J. Gauss, J. Chem. Phys. 0021-9606 120, 6841 (2004). 10.1063/1.1668632
58. J. Gauss and J. F. Stanton, J. Chem. Phys. 0021-9606 104, 2574 (1996). 10.1063/1.471005
59. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 0009-2614 276, 70 (1997). 10.1016/S0009-2614(97)00811-7
60. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 0144-235X 19, 61 (2000). 10.1080/014423500229864
61. A. Abragam, Principles of Nuclear Magnetism (Oxford University Press, New York, 1961).
62. K. Schmidt-Rohr and H. W. Spiess, Multidimensional Solid State NMR and Polymers (Academic, New York, 1994).
63. F. London, J. Phys. Radium 0368-3842 8, 397 (1937). 10.1051/jphysrad: 01937008010039700
64. H. Hameka, Mol. Phys. 0026-8976 1, 203 (1958). 10.1080/00268975800100261
65. R. Ditchfield, J. Chem. Phys. 0021-9606 56, 5688 (1972). 10.1063/1.1677088
66. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 0002-7863 112, 8251 (1990). 10.1021/ja00179a005
67. N. F. Ramsey, Phys. Rev. 0096-8250 78, 699 (1950). 10.1103/PhysRev.78.699
68. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by, K. N. Rao, and, C. W. Mathews, (Academic, New York, 1972).
69. D. O. Harris, G. G. Engerholm, and W. D. Gwinn, J. Chem. Phys. 0021-9606 43, 1515 (1965). 10.1063/1.1696963
70. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 0021-9606 82, 1400 (1985). 10.1063/1.448462
71. J. Vázquez, M. E. Harding, J. F. Stanton, and J. Gauss (unpublished).
72. M. E. Harding, J. Vázquez, G. Diezemann, and J. Gauss (unpublished).
73. H. Spahn, H. S. P. Müller, T. F. Giesen, J. -U. Grabow, M. E. Harding, J. Gauss, and S. Schlemmer, Chem. Phys. 0301-0104 346, 132 (2008). 10.1016/j.chemphys.2007.12.018
74. F. F. S. van der Tak, H. S. P. Müller, M. E. Harding, and J. Gauss, Astron. Astrophys. 0004-6361 507, 347 (2009). 10.1051/0004-6361/200912912
75. A. A. Auer, Chem. Phys. Lett. 0009-2614 467, 230 (2009). 10.1016/j.cplett.2008.11.029
76. J. F. Stanton, C. L. Lopreore, and J. Gauss, J. Chem. Phys. 0021-9606 108, 7190 (1998). 10.1063/1.476136
77. The temperature corrections have been determined as described in Ref..
78. The error for the calculated diamagnetic part is assumed to be negligible, as the computation of the required expectation value is not hampered by any problems and the associated errors are of the order of 0.1 ppm or even less.
79. This value can be computed using the relative shifts of -36.1 ppm for gaseous water (Ref.) and of 350.1(1) ppm for CO (Ref.) with respect to liquid water.
80. W. Makulski and K. Jackowski, Chem. Phys. Lett. 0009-2614 341, 369 (2001). 10.1016/S0009-2614(01)00521-8 (Pubitemid 33628242)