Probing the nature of surface intersection by ab initio calculations of the nonadiabatic coupling matrix elements: A conical intersection due to bending motion in C2H

Journal of Chemical Physics

Volumn 112, Issue 24, 2000, Pages 10703-10706

  Mebel, Alexander M ^a   Baer, Michael ^a,b   Lin, Sheng H ^a  

^a INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^b SOREQ NRC ^*  (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; ELECTRONIC STRUCTURE; FREE RADICALS; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MATRIX ALGEBRA;

LINE-INTEGRAL TECHNIQUE; NONADIABATIC COUPLING MATRIX ELEMENTS;

HYDROCARBONS;

EID: 0033705341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481712     Document Type: Article

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46. M. Peric, W. Reuter, and S. D. Peyerimhoff, J. Mol. Spectrosc. 148, 201 (1991).
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50. Y-C. Hsu, Y-J. Shiu, and C-M. Lin, J. Chem. Phys. 103, 5919 (1995).
51. P. Saxe, B. H. Lengsfield, and D. R. Yarkony, Chem. Phys. Lett. 113, 159 (1985).
52. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh.
53. Z. H. Top and M. Baer, J. Chem. Phys. 66, 1363 (1977).
54. M. Baer, Chem. Phys. 15, 49 (1976).
55. M. Baer, Mol. Phys. 40, 1011 (1980).
56. M. Baer, Theory of Chemical Reaction Dynamics (Chemical Rubber, Boca Raton, 1985), Vol. II, pp. 243-244.
57. M. Baer and R. Englman, Mol. Phys. 75, 293 (1992).
58. M. Baer, J. Chem. Phys. 107, 2694 (1997).
59. M. Baer, J. Chem. Phys. 107, 10662 (1997).
60. T. Pacher, L. S. Cederbaum, and H. Köppel, Adv. Chem. Phys. 84, 293 (1993).
61. W. Domcke and G. Stock, Adv. Chem. Phys. 100, 1 (1997).
62. Q. Cui and K. Morokuma, J. Chem. Phys. 108, 626 (1998).
63. (a) H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985);
64. (b) P. J. Knowles and H.-J. Werner, Chem. Phys. Lett., 115, 259 (1985).
65. R. Krishnan, M. Frisch, and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
66. Z. R. Xu, M. Baer, and A. J. C. Varandas, J. Chem. Phys. 111, 9434 (1999).
67. D. R. Yarkony, J. Chem. Phys. 110, 701 (1999).
68. J. Zwanziger and E. Grant, J. Chem. Phys. 87, 2954 (1987).
69. M. Baer, A. Yahalom, and R. Englman, J. Chem. Phys. 109, 6550 (1998).
70. D. R. Yarkony, J. Chem. Phys. 105, 10456 (1996).
71. R. G. Sadygov and D. R. Yarkony, J. Chem. Phys. 110, 3639 (1999).
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73. N. Matsunaga and D. R. Yarkony, J. Chem. Phys. 107, 7825 (1997).
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75. D. R. Yarkony, J. Chem. Phys. 111, 6661 (1999).
76. T. C. Thompson and C. A. Mead, J. Chem. Phys. 82, 2408 (1985).