A parallelised quantum-classical approach to the molecular dynamics of allene (C3H+4) radical cation

Molecular Physics

Volumn 107, Issue 23-24, 2009, Pages 2467-2479

  Sardar, Subhankar ^a   Paul, Amit Kumar ^a   Adhikari, Satrajit ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

Allene radical cation; Parallelised TDDVR method; Quantum classical approach

Indexed keywords

ACTIVE MODE; COUPLED MODELS; ELECTRONIC SURFACE; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL SPECTRA; HIGHER ORDER; LARGE SYSTEM; MULTICONFIGURATION; QUANTUM MECHANICAL; QUANTUM-CLASSICAL; RADICAL CATIONS; RESTRICTED REGIONS; SPECTRAL PROFILE; SURFACE SYSTEMS; TIME-DEPENDENT; TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATIONS;

HAMILTONIANS; MOLECULAR DYNAMICS; POPULATION DYNAMICS; POSITIVE IONS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

VIBRATIONS (MECHANICAL);

EID: 73149122720     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903362326     Document Type: Article

References (85)

1. M. Born and J.R. Oppenheimer, Ann. Phys. (Leipzig) 84, 457 (1927).
2. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, New York, 1954).
3. G. Herzberg and H.C. Longuet-Higgins, Discuss. Faraday Soc. 35, 77 (1963).
4. P. Pechukas, Phys. Rev. 181, 174 (1969).
5. J.C. Tully and R.K. Preston, J. Chem. Phys. 55, 562 (1971).
6. T. Carrington, Faraday Discuss. Chem. Soc. 53, 27 (1972).
7. W.H. Miller and T.F. George, J. Chem. Phys. 56, 5637 (1972).
8. E.R. Davidson, J. Am. Chem. Soc. 99, 397 (1977).
9. N.C. Blais and D.G. Truhlar, J. Chem. Phys. 79, 1334 (1983).
10. H. Köppel, W. Domcke, and L.S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
11. L.S. Cederbaum, W.H. Domcke, and W. Köppel, Von Niessen Chem. Phys. 26, 169 (1977).
12. B. Carmeli and D. Chandler, J. Chem. Phys. 82, 3400 (1985).
13. S. Sawada and H. Metiu, J. Chem. Phys. 84, 227 (1968).
14. B. Jackson and H. Metiu, J. Chem. Phys. 85, 4129 (1986).
15. H. Nakamura, J. Chem. Phys. 87, 4031 (1987).
16. J.R. Stine and J.T. Muckerman, J. Chem. Phys. 65, 3975 (1976).
17. J.R. Stine and J.T. Muckerman, J. Phys. Chem. 91, 459 (1987).
18. J.C. Tully, J. Chem. Phys. 93, 1061 (1990).
19. M. Gilibert and M. Baer, J. Phys. Chem. 98, 12822 (1994).
20. G. Schatz, J. Phys. Chem. 99, 7522 (1995).
21. G. Stock, J. Chem. Phys. 103, 2888 (1995).
22. M. Baer and R. Englman, Chem. Phys. Lett. 265, 105 (1996).
23. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997).
24. X. Sun and W.H. Miller, J. Chem. Phys. 106, 6346 (1997).
25. S. Adhikari and G.D. Billing, J. Chem. Phys. 107, 6313 (1997).
26. S. Adhikari and G.D. Billing, Chem. Phys. Lett. 284, 31 (1998).
27. S. Adhikari and G.D. Billing, Chem. Phys. Lett. 289, 219 (1998).
28. S. Adhikari and G.D. Billing, Chem. Phys. Lett. 305, 109 (1999).
29. M. Baer, J. Chem. Phys. 107, 10662 (1997).
30. R. Baer, D.M. Charutz, R. Kosloff and M. Baer, J. Chem. Phys. 105, 9141 (1996).
31. S. Adhikari and G.D. Billing, J. Chem. Phys. 111, 40 (1999).
32. M. Baer and A. Alijah, Chem. Phys. Lett. 319, 489 (2000).
33. M. Baer, J. Phys. Chem. A 104, 3181 (2000).
34. M. Baer, S.H. Lin, A. Alijah, S. Adhikari, and G.D. Billing, Phys. Rev. A 62, 3250, 6:1-8 (2000).
35. S. Adhikari, G.D. Billing, A. Alijah, S.H. Lin, and M. Baer, Phys. Rev. A 62, 032507 (2000).
36. S. Adhikari and G.D. Billing, Adv. Chem. Phys. 124, 143 (2002).
37. B. Sarkar and S. Adhikari, J. Chem. Phys. 124, 074101 (2006).
38. G. Schatz and M.A. Ratner, Quantum Mechanics in Chemistry (Prentice Hall, Englewood Cliffs, NJ, 1993).
39. E.J. Heller, J. Chem. Phys. 62, 1544 (1975).
40. S.Y. Lee and E.J. Heller, J. Chem. Phys. 76, 3035 (1982).
41. S.Y. Lee, Chem. Phys. 108, 451 (1986).
42. H.-D. Meyer, Chem. Phys. 61, 365 (1981).
43. R.D. Coalson and M. Karplus, Chem. Phys. Lett. 90, 301 (1982).
44. J. Kucar and H.-D. Meyer, J. Chem. Phys. 90, 5566 (1989).
45. D. Hsu and D.F. Coker, J. Chem. Phys. 96, 4266 (1992).
46. K.B. Møller and N.E. Henriksen, J. Chem. Phys. 105, 5037 (1996).
47. G.D. Billing, J. Chem. Phys. 107, 4286 (1997).
48. S. Adhikari and G.D. Billing, Chem. Phys. Lett. 305, 109 (1999).
49. S. Adhikari and G.D. Billing, J. Chem. Phys. 111, 48 (1999).
50. S. Adhikari and G.D. Billing, Chem. Phys. Lett. 309, 249 (1999).
51. S. Adhikari and G.D. Billing, J. Chem. Phys. 113, 1409 (2000).
52. G.D. Billing and S. Adhikari, Chem. Phys. Lett. 321, 197 (2000).
53. B. Barkakaty and S. Adhikari, J. Chem. Phys. 118, 5302 (2003).
54. P. Puzari, S. Deshpande, and S. Adhikari, Chem. Phys. 300, 305 (2004).
55. P. Puzari and S. Adhikari, Int. J. Quant. Chem. 98, 434 (2004).
56. P. Puzari, B. Sarkar, and S. Adhikari, J. Chem. Phys. 121, 707 (2004).
57. P. Puzari, B. Sarkar, and S. Adhikari, Int. J. Quant. Chem. 105, 209 (2005).
58. P. Puzari, R.S. Swathi, B. Sarkar, and S. Adhikari, J. Chem. Phys. 123, 134317 (2005).
59. P. Puzari, B. Sarkar, and S. Adhikari, Chem. Phys. 324, 497 (2006).
60. P. Puzari, B. Sarkar and S. Adhikari, J. Chem. Phys. 125, 194316 (2006).
61. S. Sardar, A.K. Paul, P. Mondal, B. Sarkar, and S. Adhikari, Phys. Chem. Chem. Phys. 10, 6388 (2008).
62. S. Sardar, A.K. Paul, R. Sharma, and S. Adhikari, J. Chem. Phys. 130, 144302 (2009).
63. S. Mahapatra, L.S. Cederbaum, and H. Köppel, J. Chem. Phys. 111, 10452 (1999).
64. G.A. Worth and L.S. Cederbaum, Chem. Phys. Lett. 348, 477 (2001).
65. S. Mahapatra, G.A. Worth, H.-D. Mayer, L.S. Cederbaum, and H. Köppel, J. Phys. Chem. A 105, 5567 (2001).
66. H.-D. Meyer, U. Manthe, and L.S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
67. U. Manthe, H.-D. Meyer, and L.S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
68. M.H. Beck, A. Jäckle, G.A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
69. D.J. Tannor, A. Besprozvannaya, and C.J. Williams, J. Chem. Phys. 96, 2998 (1992).
70. H. Guo, J. Chem. Phys. 96, 6629 (1992).
71. D.J. Kouri, X. Ma, W. Zhu, B.M. Petit, and D.K. Hoffman, J. Phys. Chem. 96, 9622 (1992).
72. Y. Huang, D.J. Kouri, M. Arnold, T.L. Marchiroll, and D.K. Hoffman, J. Chem. Phys. 99, 1028 (1993).
73. E. Sim and N. Makri, J. Chem. Phys. 102, 5616 (1995).
74. P. Baltzer, B. Wannberg, M. Lundqvist, L.D. Karlsson, M.P. Holl, M.A. MacDonald, and W. von Niessen, Chem. Phys. 196, 551 (1995).
75. R.K. Thomas and H.W. Thompson, Proc. R. Soc. London Ser. A 339, 29 (1974).
76. F.J. Leng and G.L. Nyberg, J. Chem. Soc. Faraday Trans. 2 73, 1719 (1977).
77. G. Bieri, F. Burger, E. Heibronner, and J.P. Maier, Helv. Chim Acta 60, 145 (1977).
78. A.C. Parr, A.J. Jason, and R. Stockbauer, Int. J. Mass. Spectrom. Ion Phys. 26, 23 (1978).
79. Z.Z. Yang, L.S. Wang, Y.T. Lee, D.A. Shirley, and S.Y. Lester Jr, Chem. Phys. Lett. 171, 9 (1990).
80. W. Von Niessen, G.H.F. Diercksen, L.S. Cederbaum and W. Domcke, Chem. Phys. 18, 469 (1976).
81. L.S. Cederbaum, W. Domcke, and H. Köppel, Chem. Phys. 33, 319 (1978).
82. C. Woywod and W. Domcke, Chem. Phys. 162, 349 (1992).
83. P.A.M. Dirac, Proc. Cambridge Philos. Soc. 26, 376 (1930).
84. J.W. Gibbs, Nature 59, 200 (1898);
85. J.W. Gibbs, Nature, ibid. 59, 606 (1899).