Hybrid DFT-MD simulations of geometry and hyperfine structure of the CCH radical in argon matrices at low temperatures

Journal of Chemical Physics

Volumn 105, Issue 18, 1996, Pages 8195-8203

  Eriksson, Leif A ^a   Laaksonen, Aatto ^b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000757140     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472673     Document Type: Article

References (69)

1. L. B. Knight, Jr., Acc. Chem. Res. 19, 313 (1986).
2. A. Lund and M. Shiotani in Radical Ionic Systems. Properties in Condensed Phases (Kluwer, Dordrecht, 1991).
3. A. Lund, M. Lindgren, S. Lunell, and J. Maruani, in Molecules in Physics, Chemistry and Biology, edited by J. Maruani (Kluwer, Dordrecht, 1989), Vol. III.
4. D. Feller and E. R. Davidson, in Theoretical Models of Chemical Bonding, Part 3, edited by Z. B. Maksic (Springer, Berlin, 1991).
5. D. M. Chipman, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995).
6. V. G. Malkin, O. L. Malkina, L. A. Eriksson, and D. R. Salahub, in Theoretical and Computational Chemistry, Vol. 2; Modern Density Functional Theory: A Tool for Chemistry, edited by P. Politzer and J: M. Seminario (Elsevier, New York, 1995).
7. V. Barone, in Recent Advances in Density Functional Methods, Part 1, edited by D. P. Chong (World Scientific, Singapore, 1995).
8. D. M. Chipman, Theor. Chim. Acta 82, 93 (1992).
9. D. Feller, E. D. Glendening, E. A. McCullough, Jr., and R. J. Miller, J. Chem. Phys. 99, 2829 (1993).
10. J. Kong, R. J. Boyd and L. A. Eriksson, J. Chem. Phys. 102, 3674 (1995).
11. J. W. Gauld, L. A. Eriksson, and L. Radom, J. Phys. Chem. (submitted).
12. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
13. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
14. (a) L. A. Eriksson, V. G. Malkin, O. L. Malkina, and D. R. Salahub, J. Chem. Phys. 99, 9756 (1993);
15. (b) L. A. Eriksson, O. L. Malkina, V. G. Malkin, and D. R. Salahub, J. Chem. Phys., ibid. 100, 5066 (1994);
16. (c) L. A. Eriksson, V. G. Malkin, O. L. Malkina, and D. R. Salahub, Int. J. Quantum Chem. 52 879 (1994).
17. (a) M. A. Austen, L. A. Eriksson, and R. J. Boyd, Can. J. Chem. 72, 695 (1994);
18. (b) J. Kong, L. A. Eriksson, and R. J. Boyd, Chem. Phys. Lett., 217, 24 (1993);
19. (c) L. A. Eriksson, J. Wang, R. J. Boyd and S. Lunell, J. Phys. Chem. 98, 792 (1994);
20. (d) J. M. Martell, L. A. Eriksson, and R. J. Boyd, J. Phys. Chem., ibid. 99, 623 (1995);
21. (e) L.A . Eriksson, J. Wang, and R. J. Boyd, Chem. Phys. Lett. 235, 422 (1995).
22. (a) V. Barone, C. Adamo, and N. Russo, Chem. Phys. Lett. 212, 5 (1993);
23. (b) C. Adamo, V. Barone, and A. Fortunelli, J. Phys. Chem. 98, 8648 (1994);
24. (c) V. Barone, N. Russo, and C. Adamo, Int. J. Quantum Chem. 52, 963 (1994);
25. (d) V. Barone, J. Chem. Phys. 101, 6834 (1994);
26. (e) V. Barone, R. Fournier, F. Mele, N. Russo, and C. Adamo, Chem. Phys. Lett. 237, 189 (1995).
27. (a) N. Ishii and T. Shimizu, Phys. Rev. A 48, 1691 (1993);
28. (b) N. Ishii and T. Shimizu, Chem. Phys. Lett. 225, 462 (1994);
29. (c) N. Ishii and T. Shimizu, Chem. Phys. Lett., ibid. 235, 614 (1995).
30. F. Himo, A. Gräslund, and L.A. Eriksson, Biophys. J. (submitted).
31. L. A. Eriksson, J. Wang and R.J. Boyd, Chem. Phys. Lett. 211, 88 (1993).
32. L. A. Eriksson, J. Chem. Phys. 103, 1050 (1995).
33. E. A. Piocos, D. W. Werst, A. D. Trifunac, and L. A. Eriksson, J. Phys. Chem. 100, 8408 (1996).
34. J. Wang, R. J. Boyd, and A. Laaksonen, J. Chem. Phys. 104, 7261 (1996).
35. J. Wang, A. Laaksonen, L. A. Eriksson, and R. J. Boyd, J. Chem. Phys. 103, 8166 (1995).
36. K. D. Tucker, M. L. Kutner, and P. Thaddeus, Astrophys. J. 193, L115 (1974);
37. C. Henkel, J. B. Whiteoak, L. A. Nyman, and J. Harju, Astron. Astrophys. 230, L5 (1990).
38. K. C. Smyth, P. J. H. Tjossem, A. Hamines, and J. H. Miller, Combust. Flame 79, 366 (1990).
39. Y-C. Hsu, J. J-M. Lin, D. Papoušek, and J-J. Tsai, J. Chem. Phys. 98, 6690 (1993).
40. S. Shih, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Spectrosc. 64, 167 (1977);
41. S-K. Shih, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Spectrosc., ibid. 74, 124 (1979).
42. L. A. Curtiss and J. A. Pople, J. Chem. Phys. 91, 2420 (1989).
43. A. G. Koures and L. B. Harding, J. Phys. Chem. 95, 1035 (1991).
44. M. Perić, B. Engels, and S. D. Peyerimhoff, J. Mol. Spectrosc. 150, 56 (1991).
45. M. Perić, B. Engels, and S. D. Peyerimhoff, J. Mol. Spectrosc. 150, 70 (1991).
46. M. Perić, S. D. Peyerimhoff, and R. J. Buenker, Z. Phys. D 24, 177 (1992).
47. W. R. M. Graham, K. I. Dismuke, and W. Weltner, Jr., J. Chem. Phys. 60, 3817 (1974).
48. F. J. Adrian and V. A. Bowers, Chem. Phys. Lett. 41, 517 (1976).
49. R. J. Saykally, L. Veseth, and K. M. Evenson, J. Chem. Phys. 80, 2247 (1984).
50. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4: The Self Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).
51. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
52. J.P. Perdew and Y. Wang, Phys. Rev B 33, 8800 (1986).
53. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
54. The original three parameter hybrid was suggested by A. D. Becke, J. Chem. Phys. 98, 1372 (1993). The form implemented in the Gaussian programs is slightly modified.
55. J. P. Perdew, Phys. Rev B 33, 8822 (1986);
56. J. P. Perdew, Phys. Rev B 34, 7406 (1986).
57. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
58. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980);
59. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys., ibid. 80, 3265 (1984).
60. W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR-Basic Principles and Progress, (Springer-Verlag, Heidelberg, 1990), Vol. 23.
61. (a) A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990);
62. (b) A. St-Amant, Ph.D. thesis, Université de Montréal, 1991;
63. (c) D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, and J. Ushio, in Density Functional Methods in Chemistry, edited by J. Labanowski and J. Andzelm (Springer, New York, 1991);
64. (d) C. Daul, A. Goursot, and D. R. Salahub, in Grid Methods in Atomic and Molecular Quantum Calculations, edited by C. Cerjan, Nato ASI C142, 1993.
65. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrevwski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Bin-kley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, GAUSSIAN 94 (Revision A.1), Gaussian Inc., Pittsburgh PA, 1995.
66. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York 1964).
67. S. J. Weiner, P. A. Kollman, K. T. Nguyen, and D. A. Case, J. Comput. Chem. 7, 230 (1986).
68. A. Laaksonen, Comput. Phys. Commun. 42, 271 (1986).
69. B. Nelander (private communication).