Theoretical study of electric moments, polarizabilities, and fine and hyperfine coupling constants of the B3πg, C 3πu, A′5Σg +, and C″5πu states of N2

Canadian Journal of Physics

Volumn 87, Issue 5, 2009, Pages 589-600

  Bruna, Pablo J ^a   Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BOUND STATE; DENSITY FUNCTIONAL THEORY METHODS; ELECTRIC FIELD GRADIENTS; ELECTRIC MOMENTS; ELECTRON SPINS; EXPERIMENTAL DATA; EXPERIMENTAL OBSERVATION; FIRST-ORDER; G SHIFT; HEXADECAPOLE; HYPERFINE COUPLING CONSTANTS; HYPERFINE STRUCTURE; IN-LINE; MULTI REFERENCE CONFIGURATION INTERACTIONS; POLARIZABILITIES; QUADRUPOLES; SECOND ORDERS; SPIN-ORBIT COUPLING CONSTANTS; SPIN-ROTATION CONSTANTS; STATIC DIPOLE POLARIZABILITIES; SUM OVER STATE; THEORETICAL STUDY; VIBRATIONAL EXCITATION;

DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; GROUND STATE; LITHIUM COMPOUNDS; SPIN DYNAMICS; SULFUR COMPOUNDS; WAVE FUNCTIONS;

ELECTRIC NETWORK ANALYSIS;

EID: 68649088838     PISSN: 00084204     EISSN: None     Source Type: Journal    
DOI: 10.1139/P09-011     Document Type: Article

References (67)

1. P.F. Bernath and S. McLeod. J. Mol. Spectrosc. 207, 287 (2001) Available from: http//diref.uwaterloo.ca. doi:10.1006/jmsp.2001.8345.
2. K.P. Huber and G. Herzberg. Molecular spectra and molecular structure. Constants of diatomic molecules. Vol. 4. van Nostrand Reinhold, New York, USA. 1979.
3. A. Lofthus and P.H. Krupenie. J. Phys. Chem. Ref. Data, 6, 113 (1977).
4. R. Herman. Comptes Rendus Acad. Sciences (Paris), 233, 738 (1951).
5. H. Partridge, S.R. Langhoff, C.W. Bauschlicher, and D.W. Schwenke. J. Chem. Phys. 88, 3174 (1988). doi:10.1063/1. 453962.
6. C.W. Bauschlicher, S.R. Langhoff, and H. Partridge. J. Chem. Phys. 98, 8785 (1993). doi:10.1063/1.464487.
7. H. Partridge, C.W. Bauschlicher, S.R. Langhoff, and P.R. Taylor. J. Chem. Phys. 95, 8292 (1991). doi:10.1063/1. 461309.
8. P.J. Bruna and F. Grein. Can. J. Phys. 79, 653 (2001). doi:10.1139/cjp-79-2-3-653.
9. K.P. Huber and M. Vervloet. J. Mol. Spectrosc. 153, 17 (1992). doi:10.1016/0022-2852(92)90453-U.
10. Ch. Ottinger and A.F. Vilesov. Chem. Phys. Lett. 211, 175 (1993). doi:10.1016/0009-2614(93)85181-M.
11. Ch. Ottinger, L.G. Smirnova, and A.F. Vilesov. J. Chem. Phys. 100, 4848 (1994). doi:10.1063/1.467205.
12. Ch. Ottinger and A.F. Vilesov. J. Chem. Phys. 100, 4862 (1994). doi:10.1063/1.467206.
13. Ch. Ottinger and A.F. Vilesov. J. Chem. Phys. 103, 9929 (1995). doi:10.1063/1.469881.
14. O. Pirali and D.W. Tokaryk. J. Chem. Phys. 124, 081102 (2006). doi:10.1063/1.2172918.
15. R.W. Field, O. Pirali, and D.W. Tokaryk. J. Chem. Phys. 124, 081103 (2006). doi:10.1063/1.2172919.
16. O. Pirali and D.W. Tokaryk. J. Chem. Phys. 125, 204308 (2006). doi:10.1063/1.2388271.
17. R.D. Verma. Can. J. Phys. 62, 414 (1984); doi:10.1139/p84-058.Can. J. Phys. 62, 569 (1984). doi:10.1139/p84-07.
18. P.K. Carroll. Proc. R. Soc. Lond. A Math. Phys. Sci. 272, 270 (1963). doi:10.1098/rspa.1963.0053.
19. P.K. Carroll and R.S. Mulliken. J. Chem. Phys. 43, 2170 (1965). doi:10.1063/1.1697107.
20. H.H. Michels. Adv. Chem. Phys. 45, 225 (1981). doi:10. 1002/9780470142646.ch3.
21. S.L. Guberman. Geophys. Res. Lett. 18, 1051 (1991). doi:10. 1029/91GL01157.
22. H.-J. Werner, J. Kalcher, and E.-A. Reinsch. J. Chem. Phys. 81, 2420 (1984). doi:10.1063/1.447917.
23. B. Minaev, P. Norman, D. Jonsson, and H. Agren. Chem. Phys. 190, 11 (1995). doi:10.1016/0301-0104(94)00321-Z.
24. H.T. Thuemmel, H. Partridge, and W.M. Huo. Chem. Phys. Lett. 247, 366 (1995). doi:10.1016/S0009-2614(95)01268-0.
25. P.J. Bruna and F. Grein. Manuscript in preparation.
26. M.J. Frisch et al. GAUSSIAN03 (Rev. B.04). Gaussian Inc., Pittsburgh, Pa., USA, 2003.
27. R.J. Buenker, S.D. Peyerimhoff, and W. Butscher. Mol. Phys. 35, 771 (1978). doi:10.1080/00268977800100581.
28. R.J. Buenker. In Studies in physical and theoretical chemistry. Current aspect of quantum chemistry. Vol. 21. Edited by R. Carbo. Elsevier, Amsterdam. 1982. pp. 17.
29. C.M. Marian. Ph.D. thesis. University of Bonn, Germany. 1981.
30. B.A. Hess. Ph.D. thesis. University of Bonn, Germany. 1981.
31. P. Chandra and R.J. Buenker. J. Chem. Phys. 79, 358 (1983). doi:10.1063/1.445530.; J. Chem. Phys. 79, 372 (1983).
32. B.A. Hess, C.M. Marian, and S.D. Peyerimhoff. In Modern electronic structural theory. Advanced series in physical chemistry. Vol. 4. Edited by D.R. Yarkony. World Scientific, Singapore. 1995. pp. 152.
33. B.A. Hess and C.M. Marian. In Computational molecular spectroscopy. Edited by P. Jensen and P.R. Bunker. John Wiley, New York. 2000. pp. 169.
34. P.J. Bruna and F. Grein. J. Mol. Spectrosc. 227, 67 (2004). doi:10.1016/j.jms.2004.05.016.
35. P.J. Bruna and F. Grein. J. Mol. Spectrosc. 232, 137 (2005). doi:10.1016/j.jms.2005.04.004.
36. P.J. Bruna and F. Grein. J. Mol. Spectrosc. 250, 75 (2008). doi:10.1016/j.jms.2008.04.013.
37. I. Cernusak, G.H.F. Diercksen, and A.J. Sadlej. Chem. Phys. 108, 45 (1986). doi:10.1016/0301-0104(86)87005-7.
38. C. Hättig and B.A. Hess. J. Chem. Phys. 105, 9948 (1996). doi:10.1063/1.472827.
39. D. Spelsberg and W. Meyer. J. Chem. Phys. 111, 9618 (1999). doi:10.1063/1.480336.
40. G. Maroulis. J. Chem. Phys. 118, 2673 (2003). doi:10.1063/1. 1535443.
41. C. Graham, J. Pierrus, and R.E. Raab. Mol. Phys. 67, 939 (1989). doi:10.1080/00268978900101551.
42. G. Birnbaum and E.R. Cohen. Mol. Phys. 32, 161 (1976). doi:10.1080/00268977600101691.
43. A. Kumar and W.J. Meath. Theor. Chim. Acta, 82, 131 (1992). doi:10.1007/BF01113134.
44. J.M.M. Roco, A. Calvo Hernandez, S. Velasco, and A. Medina. J. Chem. Phys. 110, 5218 (1999). doi:10.1063/1.478417.
45. A.D. Buckingham. Adv. Chem. Phys. 12, 107 (1967). doi:10. 1002/9780470143582.ch2.
46. P.J. Bruna and F. Grein. J. Chem. Phys. 127, 074107 (2007). doi:10.1063/1.2755691.
47. P.J. Bruna and F. Grein. J. Phys. Chem. A. Manuscript in preparation.
48. J.A. Konigstein. Introduction to the theory of the Raman effect. Reidel, Dordrecht, Germany. 1972.
49. H. Geisen, D. Neuschaefer, and C. Ottinger. Z. Phys. D At. Mol. Clust. 17, 137 (1990) . doi:10.1007/BF01437669.
50. R. Polak and J. Fiser. Chem. Phys. 290, 177 (2003). doi:10. 1016/S0301-0104(03)00138-1.
51. D. De Santis, A. Lurio, T.A. Miller, and R.S. Freund. J. Chem. Phys. 58, 4625 (1973). doi:10.1063/1.1679028.
52. E. Hirota. High resolution spectroscopy in transient molecules. Springer, New York, USA. 1985.
53. D. Cerny, F. Roux, C. Effantin, J. D'Incan, and J. Verges. J. Mol. Spectrosc. 81, 216 (1980). doi:10.1016/0022-2852(80) 90339-2.
54. F. Roux, F. Michaud, and M. Vervloet. Can. J. Phys. 67, 143 (1989). doi:10.1139/p89-023.
55. O. Pirali, D.W. Tokaryk, and M. Vervloet. Can. J. Phys. 87, 601 (2009). doi:10.1139/P09-015.
56. P.K. Carroll. Proc. Phys. Soc. 54, 369 (1962).
57. R.E. Miller. J. Chem. Phys. 43, 1695 (1965). doi:10.1063/1. 1696993.
58. L.E. Bullock and C.D. Hause. J. Mol. Spectrosc. 39, 519 (1971). doi:10.1016/0022-2852(71)90222-0.
59. C.C. Jones, W. Benesch, and E.J. Beiting. J. Mol. Spectrosc. 70, 95 (1978). doi:10.1016/0022-2852(78)90012-7.
60. R. Roux, D. Cerny, and J. Verges. J. Mol. Spectrosc. 94, 302 (1982). doi:10.1016/0022-2852(82)90006-6.
61. R.F. Curl. Mol. Phys. 9, 585 (1965). doi:10.1080/ 00268976500100761.
62. H. Lefebvre-Brion and R.W. Field. The spectra and dynamic of diatomic molecules. Elsevier, Amsterdam. 2004.
63. P.J. Bruna and F. Grein. Mol. Phys. 104, 429 (2006). doi:10. 1080/00268970500404380.
64. W. Weltner. Magnetic atoms and molecules. Dover, New York, USA. 1983.
65. G.H. Lushington and F. Grein. Theor. Chem. Acc. 93, 259 (1996).
66. P.J. Bruna and F. Grein. Int. J. Quantum Chem. 90, 472 (2002). doi:10.1002/qua.996.
67. H. Ndome, M. Hochlaf, B.R. Lewis, A.N. Heays, S.T. Gibson, and H. Lefebvre-Brion. J. Chem. Phys. 129, 164307 (2008). doi:10.1063/1.2990658.