Theoretical study on N2+, P2+, As2+, NP+, NAs+, and PAs +: Hyperfine coupling constants for 12Σ (g)+

Journal of Molecular Spectroscopy

Volumn 232, Issue 2, 2005, Pages 137-150

  Bruna, Pablo J ^a   Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

As2+; Density functional methods; g factors; Multireference configuration interaction methods; N2+; NAs+; NP+; P2+; Spin orbit constants; Spin rotation coupling constants

Indexed keywords

ARSENIC COMPOUNDS; CORRELATION METHODS; ELECTRON TRANSITIONS; FREE RADICALS; NITROGEN COMPOUNDS; PARAMAGNETIC RESONANCE; PHOSPHORUS COMPOUNDS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

AS+; G-FACTORS; MULTIREFERENCE CONFIGURATION INTERACTION MODELS; N2+; NAS+; NP+; P2+; PAS+; SPIN-ORBIT CONSTANTS; SPIN-ROTATION COUPLING CONSTANTS;

ELECTRON ENERGY LEVELS;

EID: 22044444959     PISSN: 00222852     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jms.2005.04.004     Document Type: Article

References (85)

1. P.J. Bruna, and F. Grein Chem. Phys. 276 2002 1 13
2. P.J. Bruna, and F. Grein Mol. Phys. 100 2002 1681 1691
3. P.J. Bruna, and F. Grein Phys. Chem. Chem. Phys. 5 2003 3140 3153
4. P.J. Bruna, and F. Grein J. Chem. Phys. 117 2002 2103 2111
5. P.J. Bruna, and F. Grein Int. J. Quant. Chem. 90 2002 472 481
6. P.J. Bruna, and F. Grein Int. J. Quant. Chem. 77 2000 324 325
7. P.J. Bruna, and F. Grein J. Phys. Chem. A 105 2001 3328 3339
8. P.J. Bruna, and F. Grein J. Chem. Phys. 112 2000 10796 10805
9. P.J. Bruna, and F. Grein J. Mol. Struct. (Theochem) 617 2002 149 168
10. P.J. Bruna, and F. Grein Int. J. Quant. Chem. 76 2000 447 457
11. P.J. Bruna, and F. Grein Chem. Phys. 249 1999 169 182
12. P.J. Bruna, and F. Grein Chem. Phys. Lett. 318 2000 263 269
13. K.-P. Huber, and G. Herzberg Molecular spectra and molecular structure. Vol. 4: Constants of diatomic molecules 1979 Van Nostrand Reinhold New York
14. P.F. Bernath, McLeod, J. Mol. Spectrosc. 207 (2001) 287 (DiRef: http://diref.uwaterloo.ca. )
15. Quantum Chemistry Literature Data Base (QCLDB-II: http://qcldb2.ims.ac.jp. )
16. P.J. Bruna, and F. Grein J. Mol. Spectrosc. 227 2004 67 80
17. W. Weltner Magnetic atoms and molecules 1983 Dover New York
18. R.F. Curl Mol. Phys. 9 1965 585 597
19. T. Imajo, K. Tokieda, Y. Nakashima, K. Tanaka, and T. Tanaka J. Mol. Spectr. 204 2000 21 25
20. J. Malicet, J. Brion, and H. Guenebaut Can. J. Phys. 54 1976 907 914
21. Unpublished results from this laboratory.
22. D. Cossart J. Mol. Spectrosc. 167 1994 11 23
23. O. Launila, and J. Jonsson J.Mol. Spectrosc. 168 1994 483 493
24. J.E. Harriman Theoretical foundations of electron spin resonance 1978 Academic Press New York
25. GAUSSIAN 98 (Rev. A.7), M.J. Frisch et al., Gaussian, Pittsburgh, PA, 1998.
26. M.J. Frisch, J.A. Pople, and J.S. Binkley J. Chem. Phys. 80 1984 3265 3269
27. T.H. Dunning J. Chem. Phys. 90 1989 1007 1023
28. G.H. Lushington, Ph.D. Thesis, University of New Brunswick, Canada, 1996.
29. G.H. Lushington, and F. Grein Theor. Chim. Acta 93 1996 259 267
30. G.H. Lushington, and F. Grein J. Chem. Phys. 106 1997 3292 3300
31. R.J. Buenker, and S.D. Peyerimhoff Theoret. Chim. Acta 35 1974 33 58
32. Theoret. Chim. Acta 39 1975 217 228
33. R.J. Buenker, S.D. Peyerimhoff, and W. Butscher Mol. Phys. 35 1978 771 792
34. R.J. Buenker Studies in physical and theoretical chemistry R. Carbó Current aspects of quantum chemistry vol. 21 1982 Elsevier Amsterdam 17 32
35. C.M. Marian, Ph.D. Thesis, University of Bonn, Germany, 1981.
36. B.A. Hess, Ph.D. Thesis, University of Bonn, Germany, 1981.
37. P. Chandra, and R.J. Buenker J. Chem. Phys. 79 1983 358 372
38. A.V. Luzanov, E.N. Babich, and V.V. Ivanov J. Mol. Struct. (Theochem) 311 1994 211 221
39. F. Grein Chem. Phys. 120 1988 383 388
40. P.J. Bruna, and S.D. Peyerimhoff Bull. Soc. Chim. Belg. 92 1983 525 546
41. Adv. Chem. Phys. 67 1987 1 97
42. P.J. Bruna, H. Dohmann, J. Anglada, V. Krumbach, S.D. Peyerimhoff, and R.J. Buenker J. Mol. Struct. (Theochem) 93 1983 309 318
43. P.J. Bruna, H. Dohmann, and S.D. Peyerimhoff Can. J. Chem. 62 1984 1508 1523
44. S.P. Karna, and F. Grein J. Mol. Spectrosc. 122 1987 356 364
45. H. Lavendy, J.M. Robbe, and J.P. Flament Chem. Phys. Lett. 205 1993 456 460
46. M. Guichemerre, and G. Chambaud J. Phys. Chem. A 104 2000 2105 2111
47. S. Chattopadhyaya, and K.K. Das J. Phys. B 37 2004 3355 3368
48. C. Zenouda, P. Blottiau, G. Gambaud, and P. Rosmus J. Mol. Struct. (Theochem) 458 1999 61 72
49. C. Destandau, G. Chambaud, and P. Rosmus J. Chim. Phys. 94 1997 1794 1801
50. H. Ito, K. Suzuki, T. Kondow, and K. Kuchitsu Chem. Phys. Lett. 208 1993 328 334
51. B. Engels, L.A. Eriksson, and S. Lunell Adv. Quant. Chem. 27 1996 298 369
52. L.B. Knight, J.M. Bostick, R.W. Woodward, and J. Steadman J. Chem. Phys. 78 1983 6415 6421
53. T.J. Scholl, R.A. Holt, and S.D. Rosner J. Mol. Spectrosc. 192 1998 424 434
54. I. Carmichael J. Phys. Chem. 98 1994 5044 5048
55. H. Lefebvre-Brion, and R.W. Field Perturbation in the spectra of diatomic molecules 1986 Academic Press Orlando
56. P.J. Bruna, and F. Grein J. Phys. Chem. A 103 1999 3294 3301
57. P.J. Bruna, and F. Grein J. Chem. Phys. 109 1998 9439 9450
58. P.J. Bruna, G.H. Lushington, and F. Grein Chem. Phys. 225 1997 1 15
59. P.J. Bruna, G.H. Lushington, and F. Grein J. Mol. Struct. (Theochem) 527 2000 139 148
60. P.J. Bruna, and F. Grein J. Phys. Chem. A 102 1998 3141 3150
61. P.J. Bruna, and F. Grein J. Mol. Struct. (Theochem) 617 2002 149 168
62. S. Brownridge, and F. Grein J. Phys. Chem. A 107 2003 7969 7980
63. F. Grein Chem. Phys. 296 2004 71 78
64. J.M. Dyke, S. Elbel, A. Morris, and J.C.H. Stevens J. Chem. Soc. Faraday Trans. 2 82 1986 637 645
65. G.E. Scuseria J. Chem. Phys. 92 1990 6722 6727
66. L.-S. Wang, B. Niu, Y.T. Lee, and D.A. Shirley Phys. Scripta 41 1990 867 869
67. L.-S. Wang, Y.T. Lee, D.A. Shirley, K. Balasubramanian, and P. Feng J. Chem. Phys. 93 1990 6310 6317
68. U. Meier, S.D. Peyerimhoff, and F. Grein Chem. Phys. 150 1991 331 351
69. P.K. Carroll, and P.I. Mitchell Proc. Roy. Soc. London A 342 1975 93 111
70. D.K. Bulgin, J.M. Dyke, and A. Morris J. Chem. Soc. Faraday Trans. 2 72 1976 2225 2232
71. J. Schirmer, W. Domcke, L.S. Cederbaum, and W. von Niessen J. Phys. B 11 1978 1901 1915
72. U. Wedig, H. Stoll, and H. Preuss Chem. Phys. 61 1981 117 123
73. P. Royen, and M. Zackrisson J. Mol. Spectrosc. 155 1992 427 429
74. H. Lavendy, and D. Jacquinot Can. J. Spectrosc. 20 1975 141 144
75. S. Takano, S. Yamamoto, and S. Saito J. Chem. Phys. 94 1990 3355 3360
76. H. Obase, M. Tsuji, and Y. Nishimura Chem. Phys. Lett. 81 1981 119 122
77. Chem. Phys. 74 1983 89 95
78. H. Obase, M. Tsuji, and Y. Nishimura Chem. Phys. 87 1984 93 99
79. I.K. Ahmad, and P.A. Hamilton J. Mol. Spectrosc. 163 1994 214 220
80. M. Wu, and T.P. Fehlner Chem. Phys. Lett. 36 1975 114 116
81. D.K. Bulgin, J.M. Dyke, and A. Morris J. Chem. Soc. Faraday Trans. 2 73 1977 983 990
82. C.J. Reid Chem. Phys. Lett. 229 1994 279 284
83. Y. Ozaki, T. Nagata, K. Suzuki, T. Kondow, and K. Kuchitsu Chem. Phys. 80 1983 73 84
84. Y. Ozaki, H. Ito, K. Suzuki, T. Kondow, and K. Kuchitsu Chem. Phys. 80 1983 85 94
85. H. Ito, Y. Ozaki, T. Nagata, T. Kondow, and K. Kuchitsu Can. J. Phys. 62 1984 1586 1598