The bromine nuclear quadrupole moment revisited

Molecular Physics

Volumn 111, Issue 9-11, 2013, Pages 1382-1389

  Stopkowicz, Stella ^a,b   Cheng, Lan ^a,c   Harding, Michael E ^a,d   Puzzarini, Cristina ^e   Gauss, Jürgen ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b UNIVERSITY OF OSLO   (Norway)

^c UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^d KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^e UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

bromine quadrupole moment; coupled cluster calculations; quantum chemistry; relativistic effects; rotational spectroscopy

Indexed keywords

COUPLED-CLUSTER CALCULATIONS; NUCLEAR QUADRUPOLE MOMENT; QUADRUPOLE MOMENTS; QUANTUM-CHEMICAL CALCULATION; RELATIVISTIC EFFECTS; ROTATIONAL SPECTROSCOPY; SCALAR-RELATIVISTIC EFFECTS; ZERO-POINT VIBRATIONAL CORRECTIONS;

ATOMS; ELECTRON CORRELATIONS; NUMERICAL METHODS; QUANTUM CHEMISTRY; RELATIVITY; UNCERTAINTY ANALYSIS;

BROMINE; QUANTUM CHEMISTRY;

EID: 84882450071     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.796072     Document Type: Article

References (98)

1. Gordy, W., and, Cook, R. L. 1984. Microwave Molecular Spectra, Wiley.
2. Kroto, H. W. 1975. Molecular Rotation Spectra, Wiley.
3. Townes, C. H., and, Schawlow, A. L. 1955. Microwave Spectroscopy, McGrawHill.
4. Abragam, A. 1961. Principles of Nuclear Magnetism, Oxford University Press.
5. Schmidt-Rohr, K., and, Spiess, H. W. 1994. Multidimensional Solid State NMR and Polymers, Academic Press.
6. Gütlich, P., Bill, E., and, Trautwein, A. 2011. Mössbauer Spectroscopy and Transition Metal Chemistry: Fundamentals and Applications, Springer.
7. Pyykkö, P. 2008. Mol. Phys., 106: 1965
8. Puzzarini, C., Stanton, J. F., and, Gauss, J. 2010. Int. Rev. Phys. Chem., 29: 273
9. Halkier, A., Larsen, H., Olsen, J., Jørgensen, P., and, Gauss, J. 1999. J. Chem. Phys., 110: 734
10. Sundholm, D., and, Olsen, J. 1990. Phys. Rev. A, 42: 2614
11. Sundholm, D., and, Olsen, J. 1991. J. Chem. Phys., 94: 5051
12. Pernpointner, M. 2004. Relativistic Electronic Structure Theory, Part 2: Applications, Edited by: Schwerdtfeger, P. 289 Elsevier.
13. Schwerdtfeger, P., Pernpointner, M., and, Nazarewicz, W. 2004. Calculation of NMR and EPR Parameters. Theory and Applications, Edited by: Kaupp, M., B, M. and Malkin, G. 279 Wiley-VCH.
14. Shavitt, I., and, Bartlett, R. J. 2009. Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory, Cambridge University Press.
15. Crawford, T. D., and, Schaefer, H. F. 2000. Rev. Comp. Chem., 14: 33
16. Bartlett, R. J., and, Musiał, M. 2007. Rev. Mod. Phys., 79: 291
17. Pernpointner, M., Seth, M., and, Schwerdtfeger, P. 1998. J. Chem. Phys., 108: 6722
18. Visscher, L., Enevoldsen, T., Saue, T., and, Oddershede, J. 1998. J. Chem. Phys., 109: 9677
19. Rizzo, A., Ruud, K., and, Norman, P. 2003. J. Mol. Struct. (Theochem), 633: 163
20. Kellö, V., and, Sadlej, A. J. 1990. Chem. Phys. Lett., 174: 641
21. Pernpointner, M., Schwerdtfeger, P., and, Hess, B. A. 2000. Int. J. Quantum Chem., 76: 371
22. van Lenthe, E., and, Baerends, E. J. 2000. J. Chem. Phys., 112: 8279
23. Malkina, I., Malkina, O. L., and, Malkin, V. G. 2002. Chem. Phys. Lett., 361: 231
24. Neese, F., Wolf, A., Fleig, T., Reiher, M., and, Hess, B. A. 2005. J. Chem. Phys., 122: 204107
25. Mastalerz, R., Barone, G., Lindh, R., and, Reiher, M. 2007. J. Chem. Phys., 127: 074105
26. Stopkowicz, S., and, Gauss, J. 2008. J. Chem. Phys., 129: 164119
27. Stopkowicz, S., and, Gauss, J. 2011. J. Chem. Phys., 134: 204106
28. Schwalbach, W., Stopkowicz, S., Cheng, L., and, Gauss, J. 2011. J. Chem. Phys., 135: 194114
29. Pernpointner, M., and, Visscher, L. 2001. J. Chem. Phys., 114: 10389
30. van Stralen, J. N.P., and, Visscher, L. 2002. J. Chem. Phys., 117: 3103
31. Belpassi, L., Tarantelli, F., Sgamellotti, A., Quiney, H. M., van Stralen, J. N.P., and, Visscher, L. 2007. J. Chem. Phys., 126: 064314
32. Cheng, L., and, Gauss, J. 2011. J. Chem. Phys., 134: 244112
33. Cheng, L., and, Gauss, J. 2011. J. Chem. Phys., 135: 084114
34. Filatov, M., Zou, W., and, Cremer, D. 2012. J. Chem. Phys., 137: 054113
35. Autschbach, J., Peng, D., and, Reiher, M. 2012. J. Chem. Theory Comp., 8: 4239
36. Yakobi, H., Eliav, E., Visscher, L., and, Kaldor, U. 2007. J. Chem. Phys., 126: 054301
37. Yakobi, H., Eliav, E., and, Kaldor, U. 2007. J. Chem. Phys., 126: 1814305
38. Cheng, L., Stopkowicz, S., Stanton, J. F., and, Gauss, J. 2012. J. Chem. Phys., 137: 224302
39. Bierón, J., Pyykkö, P., Sundholm, D., Kellö, V., and, Sadlej, A. J. 2001. Phys. Rev. A, 64: 0522507
40. Sundholm, D., and, Olsen, J. 1993. J. Chem. Phys., 98: 7152
41. Lederer, C. M., and, Shirley, V. S. 1978. Table of Isotopes, 7th ed, New York: Wiley.
42. King, J. G., and, Jaccarino, V. 1954. Phys. Rev., 94: 1610
43. Fuller, G. H. 1976. J. Phys. Chem. Ref. Data, 5: 835
44. Korolkov, V. S., and, Makhanek, A. G. 1962. Opt. Secptrosc., 12: 87
45. Taqqu, D. 1978. Helv. Phys. Acta, 51: 755
46. Kellö, V., and, Sadlej, A. J. 1990. Chem. Phys. Lett., 197: 641
47. Kellö, V., and, Sadlej, A. J. 1996. Mol. Phys., 89: 127
48. Haas, H., and, Petrilli, H. M. 2000. Phys. Rev. B, 61: 13588
49. van Lenthe, E., and, Baerends, E. J. 2000. J. Chem. Phys., 112: 8279
50. Gordy, W. 1948. Rev. Mod. Phys., 20: 668
51. van Dijk, F. A., and, Dymanus, A. 1969. Chem. Phys. Lett., 4: 170
52. Di Lonardo, G., Fusina, L., De Natale, P., Inguscio, M., and, Prevedelli, M. 1991. J. Mol. Spectrosc., 148: 86. It is noted that Di Lonardo et al, also reported a value for the bromine quadrupole coupling in HBr. Their value of 532.23977(569) MHz slightly differs from the one reported in Ref. [51]. We consider the value reported by Di Lonardo et al. less accurate, as their analysis, unlike the one reported in Ref. [51], did not include hyperfine interactions due to hydrogen.
53. Scheiner, A. C., Scuseria, G. E., Rice, J. E., Lee, T. J., and, Schaefer, H. F. 1987. III, J. Chem. Phys., 87: 5361
54. Watts, J. D., Gauss, J., and, Bartlett, R. J. 1992. Chem. Phys. Lett., 200: 1
55. Gauss, J., and, Stanton, J. F. 2002. J. Chem. Phys., 116: 1773
56. Kállay, M., Gauss, J., and, Szalay, P. G. 2004. J. Chem. Phys., 119: 2991
57. Stanton, J. F., Gauss, J., Harding, M. E., Szalay, P. G., Auer, A. A., Bartlett, R. J., Benedikt, U., Berger, C., Bernholdt, D. E., Bomble, Y. J., Cheng, L., Christiansen, O., Heckert, M., Heun, O., Huber, C., Jagau, C., Jonsson, D., Jus, J., Klein, K., Lauderdale, W. J., Matthews, D. A., Metzroth, T., M, L. A., O, D. P., Price, D. R., Prochnow, E., Puzzarini, C., Ruud, K., Schiffmann, F., Schwalbach, W., Stopkowicz, S., Tajti, A., V, J., Wang, F., Watts, J. D., Almlöf, J., Taylor, P. R., Taylor, P. R., Helgaker, T., Aa, H. J., J, P., Olsen, J., Mitin, A. V., and, van Wüllen, C. CFOUR, a quantum-chemical program package written by For the current version,. see http://www.cfour.de
58. Raghavachari, K., Trucks, G. W., Pople, J. A., and, Head-Gordon, M. 1989. Chem. Phys. Lett., 157: 479
59. Purvis, G. D. III, and, Bartlett, R. J. 1982. J. Chem. Phys., 76: 1910
60. Noga, J., and, Bartlett, R. J. 1987. J. Chem. Phys., 86: 7041. 89, 3401(E) (1988)
61. Scuseria, G. E., and, Schaefer, H. F. III. 1988. Chem. Phys. Lett., 152: 382
62. Kállay, M., and, Surján, P. R. 2001. J. Chem. Phys., 115: 2945
63. Bomble, Y. J., Stanton, J. F., Kállay, M., and, Gauss, J. 2005. J. Chem. Phys., 123: 054101
64. Kállay, M., and, Gauss, J. 2005. J. Chem. Phys., 123: 214105
65. Dunning, T. H. 1989. Jr, J. Chem. Phys., 90: 1007
66. Kendall, R. A., Dunning, T. H., and, Harrison, T. H. Jr. 1992. J. Chem. Phys., 96: 6796
67. DeYonker, N. J., Peterson, K. A., and, Wilson, A. 2007. J. Phys. Chem. A, 111: 11383
68. Pyykkö, P., and, Seth, M. 1997. Theor. Chem. Acc., 96: 92
69. Pernpointner, M., and, Schwerdtfeger, P. 2001. J. Phys. B: At. Mol. Opt. Phys., 34: 659
70. Kutzelnigg, W. 2002. Relativistic Electronic Structure Theory: Fundamentals, Part 1, Edited by: Schwerdtfeger, P. 664 Elsevier. Chap. 12
71. Dyall, K. G. 1994. J. Chem. Phys., 100: 2118
72. Dyall, K. G. 2001. J. Chem. Phys., 115: 9136
73. Liu, W., and, Peng, D. 2009. J. Chem. Phys., 131: 031104
74. Puzzarini, C., Cazzoli, G., López, J. C., Alonso, J. L., Baldacci, A., Baldan, A., Stopkowicz, S., Cheng, L., and, Gauss, J. 2011. J. Chem. Phys., 134: 174312
75. Puzzarini, C., Cazzoli, G., López, J. C., Alonso, J. L., Baldacci, A., Baldan, A., Stopkowicz, S., Cheng, L., and, Gauss, J. 2012. J. Chem. Phys., 137: 024310
76. These limitations are due to the fact that the present implementation of the sfDC scheme cannot use atomic-orbital based algorithms in CC calculations and thus is rather demanding in terms of its disk-space requirements
77. Mills, I. M. 1972. Molecular Spectroscopy: Modern Research, Edited by: Rao, K. N. and Matthews, C. W. 115 Academic.
78. Auer, A. A., Gauss, J., and, Stanton, J. F. 2003. J. Chem. Phys., 118: 10407
79. Harris, D. O., Engerholm, G. G., and, Gwinn, W. D. 1965. J. Chem. Phys., 43: 1515
80. Light, J. C., Hamilton, I. P., and, Lill, J. V. 1985. J. Chem. Phys., 82: 1400
81. Vázquez, J., Harding, M. E., Stanton, J. F., and, Gauss, J. 2011. J. Chem. Theor. Comp., 7: 1428
82. Puzzarini, C., Cazzoli, G., Harding, M. E., Vázquez, J., and, Gauss, J. 2009. J. Chem. Phys., 131: 234304
83. Roos, B. O., Lindh, R, Malmqvist, P.-Å., Veryazov, V., and, Widmark, P.-O. 2005. J. Phys. Chem. A, 108: 2851
84. Cazzoli, G., Puzzarini, C., Stopkowicz, S., and, Gauss, J. 2008. Mol. Phys., 106: 1181
85. Cazzoli, G., Cludi, L., Puzzarini, C., Stoppa, P., Charmet, A. Pietropolli, Tasinato, N., Baldacci, A., Baldan, A., Giorgianni, S., Larsen, R. W., Stopkowicz, S., and, Gauss, J. 2011. J. Phys. Chem. A, 115: 453
86. MRCC. Edited by: K, M. a string-based quantum-chemical program suite written by see Ref. [62] as well as http://www.mrcc.hu
87. Stanton, J. F., and, Gauss, J. 1994. J. Chem. Phys., 101: 8934
88. Sundholm, D. (private communication)
89. Müller, H. S.P., and, Gerry, M. C.L. 1995. J. Chem. Phys., 103: 577
90. White, M. B., Lipworth, E., and, Alpert, S. 1964. Phys. Rev., 136: B584
91. Baldacci, A., Stoppa, P., Charmet, A. Pietropolli, Giorgianni, S., Cazzoli, G., Puzzarini, C., and, Larsen, R. W. 2007. J. Phys. Chem. A, 111: 7090
92. Ogata, T., Kuwano, S., and, Oe, S. 1997. J. Mol. Spectrosc., 185: 147
93. Demaison, J., Dubrulle, A., Boucher, D., and, Burie, J. 1977. J. Chem. Phys., 67: 254
94. Arimondo, E., Baker, J. G., Glorieux, P., Oka, T., and, Sakai, J. 1980. J. Mol. Spectrosc., 82: 54
95. Osipov, B. D., and, Grabois, M. N. 1985. Opt. Spectrosc.(USSR), 58: 702
96. Carocci, S., Minguzzi, P., Tonelli, M., and, DiLieto, A. 1993. J. Mol. Spectrosc., 160: 359
97. Ramos, M., and, Drouin, B. J. 2011. J. Mol.Spectrosc., 269: 187
98. Puzzarini, C., Cazzoli, G., Baldacci, A., Baldan, A., Michauk, C., and, Gauss, J., eds. 2007. The calculations for CH 3Br and CH 2FBr have been carried out with the best-estimate geometries given by Puzzarini et al. J. Chem. Phys. 127, 164302 (2007)and those for CHF2Br with the CCSD(T)/cc-pCVQZ geometry reported in Ref. [85]