A "classical" trajectory driven nuclear dynamics by a parallelized quantum-classical approach to a realistic model Hamiltonian of benzene radical cation

International Journal of Quantum Chemistry

Volumn 111, Issue 12, 2011, Pages 2741-2759

  Sardar, Subhankar ^a   Paul, Amit Kumar ^a   Sharma, Rahul ^b   Adhikari, Satrajit ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

^b ST XAVIER S COLLEGE   (India)

Author keywords

benzene radical cation; parallelized TDDVR method; quantum Classical approach

Indexed keywords

CONICAL INTERSECTION; DIFFERENT MODES; ENERGY FUNCTIONALS; MULTI STATE; MULTICONFIGURATION TIME-DEPENDENT HARTREE METHOD; MULTIMODES; NODAL STRUCTURES; NUCLEAR DENSITIES; NUCLEAR DYNAMICS; PARALLELIZED ALGORITHM; PARALLELIZED TDDVR METHOD; PHOTOABSORPTION SPECTRA; QUANTUM-CLASSICAL; QUANTUM-CLASSICAL APPROACH; RADICAL CATIONS; REALISTIC MODEL; TIME-DEPENDENT; TIME-DEPENDENT DISCRETE VARIABLE REPRESENTATIONS; VIBRATIONAL MODES;

BENZENE; HAMILTONIANS; POSITIVE IONS; QUANTUM THEORY; RADIATION; TRAJECTORIES;

DYNAMICS;

EID: 77955506619     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22578     Document Type: Article

References (62)

1. Born, M.; Oppenheimer, R., Ann Phys 1927, 84, 457.
2. Born, M.; Huang, K., Dynamical Theory of Crystal Lattices; Oxford University Press: New York, 1954.
3. Herzberg, G.; Longuet-Higgins, H. C., Discuss Faraday Soc 1963, 35, 77.
4. Pechukas, P., Phys Rev 1969, 181, 174.
5. Tully, J. C.; Preston, R. K., J Chem Phys 1971, 55, 562.
6. Köppel, H.; Domcke, W.; Cederbaum, L. S., Adv Chem Phys 1984, 57, 59.
7. Cederbaum, L. S.; Domcke, W.; Köppel, H.; Niessen, W. von, Chem Phys 1977, 26, 169.
8. Sun, X.; Miller, W. H., J Chem Phys 1997, 106, 6346.
9. Adhikari, S.; Billing, G. D., J Chem Phys 1997, 107, 6213.
10. Adhikari, S.; Billing, G. D., Chem Phys Lett 1998, 284, 31.
11. Adhikari, S.; Billing, G. D., Chem Phys Lett 1998, 289, 219.
12. Adhikari, S.; Billing, G. D., J Chem Phys 1999, 111, 40.
13. Baer, M.; Lin, S. H.; Alijah, A.; Adhikari, S.; Billing, G. D., Phys Rev A 2000, 62, 032506.
14. Adhikari, S.; Billing, G. D.; Alijah, A.; Lin, S. H.; Baer, M., Phys Rev A 2000, 62, 032507.
15. Adhikari, S.; Billing, G. D., Adv Chem Phys 2002, 124, 143.
16. Sarkar, B.; Adhikari, S., J Chem Phys 2006, 124, 074101.
17. Schatz, G. C.; Ratner, M. A., Quantum Mechanics in Chemistry; Dover Publications: New York; 2002.
18. Heller, E. J., J Chem Phys 1975, 62, 1544.
19. Huber, D.; Heller, E. J., J Chem Phys 1988, 89, 4752.
20. Lee, S. Y.; Heller, E. J., J Chem Phys 1982, 76, 3035.
21. Lee, S. Y., Chem Phys 1986, 108, 451.
22. Meyer, H.-D., Chem Phys 1981, 61, 365.
23. Coalson, R. D.; Karplus, M., Chem Phys Lett 1982, 90, 301.
24. Kucar, J.; Meyer, H.-D., J Chem Phys 1989, 90, 5566.
25. Hsu, D.; Coker, D. F., J Chem Phys 1992, 96, 4266.
26. MAller, K. B.; Henriksen, N. E., J Chem Phys 1996, 105, 5037.
27. Billing, G. D., J Chem Phys 1997, 107, 4286.
28. Adhikari, S.; Billing, G. D., Chem Phys Lett 1999, 305, 109.
29. Adhikari, S.; Billing, G. D., J Chem Phys 1999, 111, 48.
30. Adhikari, S.; Billing, G. D., Chem Phys Lett 1999, 309, 249.
31. Adhikari, S.; Billing, G. D., J Chem Phys 2000, 113, 1409.
32. Billing, G. D.; Adhikari, S., Chem Phys Lett 2000, 321, 197.
33. Barkakaty, B.; Adhikari, S., J Chem Phys 2003, 118, 5302.
34. Puzari, P.; Deshpande, S.; Adhikari, S., Chem Phys 2004, 300, 305.
35. Puzari, P.; Adhikari, S., Int J Quant Chem 2004, 98, 434.
36. Puzari, P.; Sarkar, B.; Adhikari, S., J Chem Phys 2004, 121, 707.
37. Puzari, P.; Sarkar, B.; Adhikari, S., Int J Quant Chem 2005, 105, 209.
38. Puzari, P.; Sarkar, B.; Adhikari, S., Chem Phys 2006, 324, 497.
39. Puzari, P.; Swathi, R. S.; Sarkar, B.; Adhikari, S., J Chem Phys 2005, 123, 134317.
40. Puzari, P.; Sarkar, B.; Adhikari, S., J Chem Phys 2006, 125, 194316.
41. Sardar, S.; Paul, A. K.; Mondal, P.; Sarkar, B.; Adhikari, S., Phys Chem Chem Phys 2008, 10, 6388.
42. Sardar, S.; Paul, A. K.; Sharma, R.; Adhikari, S., J Chem Phys 2009, 130, 144302.
43. Sardar, S.; Paul, A. K.; Adhikari, S., Mol Phys 2009, 107, 2467.
44. BÃldea, I.; Köppel, H., J Chem Phys 2006, 124, 064101.
45. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S., Chem Phys Lett 1990, 165, 73.
46. Tannor, D. J.; Besprozvannaya, A.; Williams, C. J., J Chem Phys 1992, 96, 2998.
47. Guo, H., J Chem Phys 1992, 96, 6629.
48. Kouri, D. J.; Ma, X.; Zhu, W.; Petit, B. M.; Hoffman, D. K., J Phys Chem 1992, 96, 9622.
49. Huang, Y.; Kouri, D. J.; Arnold, M.; Marchiroll, T. L.; Hoffman, D. K., J Chem Phys 1993, 99, 1028.
50. Sim, E.; Makri, N., J Chem Phys 1995, 102, 5616.
51. Goode, J. G.; Hofstein, J. D.; Johnson, P. M., J Chem Phys 1997, 107, 1703.
52. Tokunaga, K.; Sato, T.; Tanaka, K., J Chem Phys 1997, 124, 154303.
53. Johnson, P. M., J Chem Phys 2002, 117, 9991.
54. Johnson, P. M., J Chem Phys 2002, 117, 10001.
55. Burriel, A. B.; Chung, Y. K.; Mann, H. A.; Johnson, P. M., J Chem Phys 2004, 120, 8587.
56. Köppel, H.; Cederbaum, L. S.; Domcke, W., J Chem Phys 1988, 89, 2023.
57. Köppel, H., Chem Phys Lett 1993, 205, 361.
58. Döscher, M.; Köppel, H., Chem Phys 1997, 225, 93.
59. Döscher, M.; Köppel, H.; Szalay, P. G., J Chem Phys 2002, 117, 2645.
60. Balzer, P.; Karlsson, L.; Wannberg, B.; Öhrwall, G.; Holland, D. M. P.; MacDonald, M. A.; Hayes, M. A.; Niessen, W. v., Chem Phys 1997, 224, 95.
61. Dirac, P. A. M., Proc Cambridge Philos Soc 1930, 26, 376.
62. Frenkel, J., Wave Mechanics; Claredon Press: Oxford, 1934.