Ab initio study of the electron-spin magnetic moments (g-factors) of C2-, CSi-, Si2-, LiC2, NaC2, and LiSi2

Journal of Chemical Physics

Volumn 112, Issue 24, 2000, Pages 10796-10805

  Bruna, Pablo J ^a   Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY ANALYZERS; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; TENSORS;

ELECTRON-SPIN MAGNETIC MOMENTS; ISOELECTRONIC RADICALS; VALENCE ELECTRONS;

MOLECULAR STRUCTURE;

EID: 0033707611     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481723     Document Type: Article

References (110)

1. W. Weltner, Magnetic Atoms and Molecules (Dover, New York, 1983).
2. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance (Academic, New York, 1978).
3. L. B. Knight, J. M. Bostick, R. W. Woodward, and J. Steadman, J. Chem. Phys. 78, 6415 (1983).
4. F. J. Adrian, E. L. Cochran, and V. A. Bowers, J. Chem. Phys. 59, 56 (1973); D. M. Lindsay, D. R. Herschbach, and A. L. Kwiram, Chem. Phys. Lett. 25, 175 (1974); D. M. Lindsay and D. A. Garland, J. Phys. Chem. 91, 6158 (1987).
5. F. J. Adrian, E. L. Cochran, and V. A. Bowers, J. Chem. Phys. 59, 56 (1973); D. M. Lindsay, D. R. Herschbach, and A. L. Kwiram, Chem. Phys. Lett. 25, 175 (1974); D. M. Lindsay and D. A. Garland, J. Phys. Chem. 91, 6158 (1987).
6. F. J. Adrian, E. L. Cochran, and V. A. Bowers, J. Chem. Phys. 59, 56 (1973); D. M. Lindsay, D. R. Herschbach, and A. L. Kwiram, Chem. Phys. Lett. 25, 175 (1974); D. M. Lindsay and D. A. Garland, J. Phys. Chem. 91, 6158 (1987).
7. L. Andrews, J. Am. Chem. Soc. 98, 2147 (1976); Annu. Rev. Phys. Chem. 30, 79 (1979).
8. L. Andrews, J. Am. Chem. Soc. 98, 2147 (1976); Annu. Rev. Phys. Chem. 30, 79 (1979).
9. J. V. Martinez de Pinillos and W. Weltner, J. Chem. Phys. 65, 4256 (1976).
10. F. Ramondo, N. Sanna, and L. Bencivenni, J. Mol. Struct.: THEOCHEM 258, 361 (1992).
11. P. J. Bruna and F. Grein, Int. J. Quantum Chem. 76, 447 (2000).
12. W. R. M. Graham, K. Dismuke, and W. Weltner, J. Chem. Phys. 61, 4793 (1974).
13. S. Huzinaga, Gaussian Basis Sets for Molecular Calculations, Physical Sciences Data 16 (Elsevier, Amsterdam, 1984).
14. A. J. Thakkar, T. Koga, and R. E. Hoffmeyer, Int. J. Quantum Chem., Symp. 27, 343 (1993).
15. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
16. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, H. Raghavachari, M. A. Robb, J. S. Binkley, C. Gonzalez, D. F. DeFrees, D. F. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. P. Stewart, S. Topiol, and J. A. Pople, GAUSSIAN90 (Gaussian, Inc, Pittsburgh, PA, 1990).
17. J. Anglada, P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, J. Phys. B 16, 2469 (1983).
18. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
19. G. H. Lushington, Ph.D. thesis, University of New Brunswick, Canada, 1996.
20. G. H. Lushington and F. Grein, Theor. Chim. Acta 93, 259 (1996).
21. G. H. Lushington and F. Grein, J. Chem. Phys. 106, 3292 (1997).
22. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
23. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
24. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
25. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
26. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
27. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
28. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
29. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974); 39, 217 (1975); R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978); R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17; C. M. Marian, Ph.D. thesis, Bonn, 1981; B. A. Hess, Ph.D. thesis, Bonn, 1981; P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983); 79, 366 (1983).
30. A. V. Luzanov, E. N. Babich, and V. V. Ivanov, J. Mol. Struct.: THEOCHEM 331, 211 (1994).
31. G. H. Lushington, P. Bündgen, and F. Grein, Int. J. Quantum Chem. 55, 377 (1995).
32. D. W. Davies, The Theory of the Electric and Magnetic Properties of Molecules (Wiley, London, 1967).
33. M. Zeitz, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 64, 243 (1979).
34. P. Rosmus and H.-J. Werner, J. Chem. Phys. 80, 5085 (1984), and references therein.
35. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
36. P. L. Jones, R. D. Mead, B. E. Kohler, S. D. Rosner, and W. C. Lineberger, J. Chem, Phys. 73, 4419 (1980), and references therein.
37. P. J. Bruna, H. Dohmann, J. Anglada, V. Krumbach, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Struct.: THEOCHEM 93, 309 (1983); P. J. Bruna, in Computational Chemistry. Structure, Interactions and Reactivity, Part A, edited by S. Fraga (Elsevier, Amsterdam, 1992), p. 379.
38. P. J. Bruna, H. Dohmann, J. Anglada, V. Krumbach, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Struct.: THEOCHEM 93, 309 (1983); P. J. Bruna, in Computational Chemistry. Structure, Interactions and Reactivity, Part A, edited by S. Fraga (Elsevier, Amsterdam, 1992), p. 379.
39. M. R. Nimlos, L. B. Harding, and G. Barney Ellison, J. Chem. Phys. 87, 5116 (1987).
40. P. J. Bruna and S. D. Peyerimhoff, Bull. Soc. Chim. Belg. 92, 525 (1983); Adv. Chem. Phys. 67, 1 (1987).
41. P. J. Bruna and S. D. Peyerimhoff, Bull. Soc. Chim. Belg. 92, 525 (1983); Adv. Chem. Phys. 67, 1 (1987).
42. P. J. Bruna, G. H. Lushington, and F. Grein, Chem. Phys. 225, 1 (1997).
43. P. J. Bruna and F. Grein, J. Chem. Phys. 109, 9439 (1998).
44. P. J. Bruna and F. Grein, J. Phys. Chem. A 103, 3294 (1999); Mol. Phys. 97, 321 (1999).
45. P. J. Bruna and F. Grein, J. Phys. Chem. A 103, 3294 (1999); Mol. Phys. 97, 321 (1999).
46. P. J. Bruna and F. Grein, Chem. Phys. 249, 169 (1999).
47. Unpublished results from this laboratory.
48. P. J. Bruna and F. Grein, Int. J. Quantum Chem. 77, 324 (2000).
49. R. C. Spiker and L. Andrews, J. Chem. Phys. 59, 1851 (1973); L. Andrews and R. C. Spiker, ibid. 59, 1983 (1973).
50. R. C. Spiker and L. Andrews, J. Chem. Phys. 59, 1851 (1973); L. Andrews and R. C. Spiker, ibid. 59, 1983 (1973).
51. R. F. Curl, Mol. Phys. 9, 585 (1965); L. B. Knight, and W. Weltner, J. Chem. Phys. 53, 4111 (1970).
52. R. F. Curl, Mol. Phys. 9, 585 (1965); L. B. Knight, and W. Weltner, J. Chem. Phys. 53, 4111 (1970).
53. (a) C. C. Arnold, T. N. Kitsopoulos, and D. M. Neumark, J. Chem. Phys. 99, 766 (1993);
54. (b) T. N. Kitsopoulos, C. J. Chick, Y. Zhao, and D. M. Neumark, J. Chem. Phys. 95, 1441 (1991).
55. B. D. Rehfuss, D.-J. Liu, B. M. Dinelli, M.-F. Jagod, W. C. Ho, M. W. Crofton, and T. Oka, J. Chem. Phys. 89, 129 (1988).
56. W. Weltner, Magnetic Atoms and Molecules (Dover, New York, 1983).
57. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance (Academic, New York, 1978).
58. L. B. Knight, J. M. Bostick, R. W. Woodward, and J. Steadman, J. Chem. Phys. 78, 6415 (1983).
59. F. J. Adrian, E. L. Cochran, and V. A. Bowers, J. Chem. Phys. 59, 56 (1973);
60. D. M. Lindsay, D. R. Herschbach, and A. L. Kwiram, Chem. Phys. Lett. 25, 175 (1974);
61. D. M. Lindsay and D. A. Garland, J. Phys. Chem. 91, 6158 (1987).
62. L. Andrews, J. Am. Chem. Soc. 98, 2147 (1976);
63. Annu. Rev. Phys. Chem. 30, 79 (1979).
64. J. V. Martinez de Pinillos and W. Weltner, J. Chem. Phys. 65, 4256 (1976).
65. F. Ramondo, N. Sanna, and L. Bencivenni, J. Mol. Struct.: THEOCHEM 258, 361 (1992).
66. P. J. Bruna and F. Grein, Int. J. Quantum Chem. 76, 447 (2000).
67. W. R. M. Graham, K. Dismuke, and W. Weltner, J. Chem. Phys. 61, 4793 (1974).
68. S. Huzinaga, Gaussian Basis Sets for Molecular Calculations, Physical Sciences Data 16 (Elsevier, Amsterdam, 1984).
69. A. J. Thakkar, T. Koga, and R. E. Hoffmeyer, Int. J. Quantum Chem., Symp. 27, 343 (1993).
70. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
71. M. J. Frisch, M. Head-Gordon, G. W. Trucks, J. B. Foresman, H. B. Schlegel, H. Raghavachari, M. A. Robb, J. S. Binkley, C. Gonzalez, D. F. DeFrees, D. F. Fox, R. A. Whiteside, R. Seeger, C. F. Melius, J. Baker, R. L. Martin, L. R. Kahn, J. P. Stewart, S. Topiol, and J. A. Pople, GAUSSIAN90 (Gaussian, Inc. Pittsburgh, PA, 1990).
72. J. Anglada, P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, J. Phys. B 16, 2469 (1983).
73. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
74. G. H. Lushington, Ph.D. thesis, University of New Brunswick, Canada, 1996.
75. G. H. Lushington and F. Grein, Theor. Chim. Acta 93, 259 (1996).
76. G. H. Lushington and F. Grein, J. Chem. Phys. 106, 3292 (1997).
77. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974);
78. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 39, 217 (1975);
79. R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978);
80. R. J. Buenker, in Studies in Physical and Theoretical Chemistry. Current Aspects of Quantum Chemistry, edited by R. Carbó (Elsevier, Amsterdam, 1982), Vol. 21, p. 17;
81. C. M. Marian, Ph.D. thesis, Bonn, 1981;
82. B. A. Hess, Ph.D. thesis, Bonn, 1981;
83. P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 358 (1983);
84. P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 366 (1983).
85. A. V. Luzanov, E. N. Babich, and V. V. Ivanov, J. Mol. Struct.: THEOCHEM 331, 211 (1994).
86. G. H. Lushington, P. Bündgen, and F. Grein, Int. J. Quantum Chem. 55, 377 (1995).
87. D. W. Davies, The Theory of the Electric and Magnetic Properties of Molecules (Wiley, London, 1967).
88. M. Zeitz, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 64, 243 (1979).
89. P. Rosmus and H.-J. Werner, J. Chem. Phys. 80, 5085 (1984), and references therein.
90. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules (Van Nostrand, New York, 1979).
91. P. L. Jones, R. D. Mead, B. E. Kohler, S. D. Rosner, and W. C. Lineberger, J. Chem. Phys. 73, 4419 (1980), and references therein.
92. P. J. Bruna, H. Dohmann, J. Anglada, V. Krumbach, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Struct.: THEOCHEM 93, 309 (1983);
93. P. J. Bruna, in Computational Chemistry. Structure, Interactions and Reactivity, Part A, edited by S. Fraga (Elsevier, Amsterdam, 1992), p. 379.
94. M. R. Nimlos, L. B. Harding, and G. Barney Ellison, J. Chem. Phys. 87, 5116 (1987).
95. P. J. Bruna and S. D. Peyerimhoff, Bull. Soc. Chim. Belg. 92, 525 (1983);
96. Adv. Chem. Phys. 67, 1 (1987).
97. P. J. Bruna, G. H. Lushington, and F. Grein, Chem. Phys. 225, 1 (1997).
98. P. J. Bruna and F. Grein, J. Chem. Phys. 109, 9439 (1998).
99. P. J. Bruna and F. Grein, J. Phys. Chem. A 103, 3294 (1999);
100. Mol. Phys. 97, 321 (1999).
101. P. J. Bruna and F. Grein, Chem. Phys. 249, 169 (1999).
102. Unpublished results from this laboratory.
103. P. J. Bruna and F. Grein, Int. J. Quantum Chem. 77, 324 (2000).
104. R. C. Spiker and L. Andrews, J. Chem. Phys. 59, 1851 (1973);
105. L. Andrews and R. C. Spiker, J. Chem. Phys. ibid. 59, 1983 (1973).
106. R. F. Curl, Mol. Phys. 9, 585 (1965);
107. L. B. Knight, and W. Weltner, J. Chem. Phys. 53, 4111 (1970).
108. (a) C. C. Arnold, T. N. Kitsopoulos, and D. M. Neumark, J. Chem. Phys. 99, 766 (1993);
109. (b) T. N. Kitsopoulos, C. J. Chick, Y. Zhao, and D. M. Neumark, J. Chem. Phys. 95, 1441 (1991).
110. B. D. Rehfuss, D.-J. Liu, B. M. Dinelli, M.-F. Jagod, W. C. Ho, M. W. Crofton, and T. Oka, J. Chem. Phys. 89, 129 (1988).