Comparing Electron-Spin g-Tensor Results of First-Row Radicals with Those of Higher Rows

International Journal of Quantum Chemistry

Volumn 77, Issue 1, 2000, Pages 324-335

  Bruna, Pablo J ^a   Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

Ab initio; Excited states; Magnetic properties

Indexed keywords

EID: 0000483431     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(2000)77:1<324::AID-QUA31>3.0.CO;2-1     Document Type: Article

References (54)

1. Weltner, W. Magnetic Atoms and Molecules; Dover: New York, 1983.
2. Harriman, J E. Theoretical Foundations of Electron Spin Resonance; Academic: New York, 1978.
3. Schreckenbach, G.; Ziegler, T. J Phys Chem A 1997, 101, 3388; Ibidem., Theor Chem Acc 1998, 99, 71.
4. Schreckenbach, G.; Ziegler, T. J Phys Chem A 1997, 101, 3388; Ibidem., Theor Chem Acc 1998, 99, 71.
5. van Lenthe, E.; van der Avoird, Ad.; Wormer, P. E. S. J Chem Phys 1998, 108, 4783.
6. Vahtras, O.; Minaev, B.; Ågren, H. Chem Phys Lett 1997, 281, 186.
7. Jayatilaka, D. J Chem Phys 1998, 108, 7587.
8. Lushington, G. H.; Bündgen, P.; Grein, F. Int J Quant Chem 1995, 55, 377.
9. Lushington, G. H. PhD Thesis; University of New Brunswick, Canada, 1996.
10. Lushington, G. H.; Grein, F. Theor Chim Acta 1996, 93, 259.
11. Lushington, G. H.; Grein, F. Int J Quant Chem 1996, 60, 1679.
12. Lushington, G. H.; Grein, F. J Chem Phys 1997, 106, 3292.
13. Curl, R. F. Mol Phys 1965, 9, 585.
14. Knight, L. B ; Weltner, W. J Chem Phys 1970, 53, 4111.
15. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
16. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
17. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
18. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
19. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
20. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
21. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
22. Buenker, R. J.; Peyerimhoff, S. D. Theoret Chim Acta 1974, 35, 33; Ibidem, 1975, 39, 217; Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771; Buenker, R. J. In Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, Vol. 21; Carbó, R. Ed., Elsevier: Amsterdam, 1982; p. 17; Marian, C. M. PhD Thesis, Bonn, 1981; Hess, B. A. PhD Thesis, Bonn, 1981; Chandra, P.; Buenker, R. J. J Chem Phys 1983, 79, 358, 366.
23. Bruna, P. J.; Grein, F. J Phys Chem A 1999, 103, 3294
24. Bruna, P. J.; Grein, F. Int J Quant Chem, to appear.
25. Bruna, P. J.; Grein, F. Chem Phys, to appear.
26. Bruna, P. J.; Grein, F., to be published.
27. Knight, L. B.; Ligon, A.; Woodward, R. W.; Feller, D.; Davidson, E. R. J Am Chem Soc 1985, 107, 2857.
28. Knight, L. B.; Wise, M. B.; Davidson, E. R.; McMurchie, L. E. J Chem Phys 1982, 76, 126.
29. Luzanov, A. V.; Babich, E. N.; Ivanov, V. V. J Mol Struct (THEOCHEM) 1994, 331, 211.
30. Bruna, P. J.; Dohmann, H.; Anglada, J.; Krumbach, V.; Peyerimhoff, S. D.; Buenker, R. J. J Mol Struct (THEOCHEM) 1983, 93, 309, Bruna, P. J.; Peyerimhoff, S. D. Bull Soc Chem Belg 1983, 92, 525; Bruna, P. J.; Grein, F. J Phys Chem 1992, 96, 6617.
31. Bruna, P. J.; Dohmann, H.; Anglada, J.; Krumbach, V.; Peyerimhoff, S. D.; Buenker, R. J. J Mol Struct (THEOCHEM) 1983, 93, 309, Bruna, P. J.; Peyerimhoff, S. D. Bull Soc Chem Belg 1983, 92, 525; Bruna, P. J.; Grein, F. J Phys Chem 1992, 96, 6617.
32. Bruna, P. J.; Dohmann, H.; Anglada, J.; Krumbach, V.; Peyerimhoff, S. D.; Buenker, R. J. J Mol Struct (THEOCHEM) 1983, 93, 309, Bruna, P. J.; Peyerimhoff, S. D. Bull Soc Chem Belg 1983, 92, 525; Bruna, P. J.; Grein, F. J Phys Chem 1992, 96, 6617.
33. Easley, W. C.; Weltner, W. J Chem Phys 1970, 52, 197.
34. Yoshimine, M.; McLean, A. D.; Liu, B. J Chem Phys 1973, 58, 4412.
35. Richards, W. G.; Trivedi, H. P.; Cooper, D. L. Spin-Orbit Coupling in Molecules; Clarendon: Oxford, 1981.
36. Lefebvre-Brion, H.; Field, R. W. Perturbation in the Spectra of Diatomic Molecules; Academic: Orlando, 1986.
37. Wiberg, K. B.; Hammer, J. D.; Zilm, K. W.; Cheeseman, J. R.; Keith, T. A. J Phys Chem A 1998, 102, 8766.
38. (a) Knight, L. B.; Steadman, J. J Am Chem Soc 1984, 106, 900;
39. (b) Ibidem, J Chem Phys 1982, 77, 1750.
40. Knight, L. B.; Easley, W. C.; Weltner, W. J Chem Phys 1971, 54, 1610.
41. Knight, L. B.; Weltner, W. J Chem Phys 1971, 55, 5066.
42. Mahieu, J. M.; Jacquinot, D.; Schamps, J.; Hall, J. A. J Phys B: Atom Molec Phys 1975, 8, 308.
43. Brom, J. M.; Weltner, W. J Chem Phys 1972, 57, 3379.
44. Knight, L. B.; Easley, W. C.; Weltner, W.; Wilson, M. J Chem Phys 1971, 54, 322.
45. Knight, L. B.; Wise, M. B.; Childers, A. G.; Davidson, E. R.; Daasch, W. R. J Chem Phys 1980, 73, 4198.
46. Knight, L. B.; Earl, E.; Ligon, A. R.; Cobranchi, D. P. J Chem Phys 1986, 85, 1228.
47. Martinez de Pinillos, J. V.; Weltner, W. J Chem Phys 1976, 65, 4256.
48. Schoemaker, D. Phys Rev B7 1966, 149, 693.
49. Wilkins, J. W.; Gabriel, J. R. Phys Rev 1963, 132, 1950.
50. Adrian, F. J.; Cochran, E. L.; Bowers, V. A. J Chem Phys 1973, 59, 56; Lindsay, D. M.; Herschbach, D. R.; Kwiram, A. L. Chem Phys Lett 1974, 25, 175; Lindsay, D. M.; Garland, D. A. J Phys Chem 1987, 91, 6158.
51. Adrian, F. J.; Cochran, E. L.; Bowers, V. A. J Chem Phys 1973, 59, 56; Lindsay, D. M.; Herschbach, D. R.; Kwiram, A. L. Chem Phys Lett 1974, 25, 175; Lindsay, D. M.; Garland, D. A. J Phys Chem 1987, 91, 6158.
52. Adrian, F. J.; Cochran, E. L.; Bowers, V. A. J Chem Phys 1973, 59, 56; Lindsay, D. M.; Herschbach, D. R.; Kwiram, A. L. Chem Phys Lett 1974, 25, 175; Lindsay, D. M.; Garland, D. A. J Phys Chem 1987, 91, 6158.
53. Bruna, P. J.; Grein, F. J Chem Phys 1998, 109, 9439.
54. Bruna, P. J.; Lushington, G. H.; Grein, F. Chem Phys 1997, 225, 1.