Ab initio quantum study of the photodynamics and absorption spectrum for the coupled 11A2 and 11B1 states of SO2

Journal of Chemical Physics

Volumn 138, Issue 4, 2013, Pages

  Lévêque, Camille ^a,b,c   Komainda, Adrian ^a   Taïeb, Richard ^b,c   Köppel, Horst ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b SORBONNE UNIVERSITÉ   (France)

^c CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CONICAL INTERSECTION; DIABATIC; DIABATIC STATE; HIGH ORDER HARMONICS; LARGE-SCALE CALCULATION; MULTI REFERENCE CONFIGURATION INTERACTIONS; NON-ADIABATIC; PHOTOINDUCED DYNAMICS; QUANTUM DYNAMICAL METHODS; QUANTUM STUDY; THEORETICAL TREATMENTS; VIBRATIONAL DEGREES OF FREEDOM; WAVE PACKET PROPAGATION;

ABSORPTION SPECTROSCOPY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SULFUR DIOXIDE;

CALCULATIONS;

EID: 84873581572     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4776758     Document Type: Article

References (44)

1. L. E. Snyder, J. M. Hollis, B. L. Ulich, F. L. Lovas, D. R. Johnson, and D. Buhl, Astrophys. J. 198, L81 (1975). 10.1086/181817
2. W. M. Irvine, J. C. Good, and F. P. Schloerb, Astron. Astrophys. 127, L10 (1983).
3. J. E. Dickens, W. M. Irvine, R. L. Snell, E. A. Bergin, F. P. Schloerb, P. Pratap, and M. P. Miralles, Astrophys. J. 542, 870 (2000). 10.1086/317040
4. N. Metropolis, Phys. Rev. 60, 295 (1941). 10.1103/PhysRev.60.295
5. R. S. Mulliken, Can. J. Chem. 36, 10 (1958). 10.1139/v58-002
6. J. C. D. Brand and R. Nanes, J. Mol. Spectrosc. 46, 194 (1973). 10.1016/0022-2852(73)90034-9
7. R. N. Dixon and M. Halle, Chem. Phys. Lett. 22, 450 (1973). 10.1016/0009-2614(73)87005-8
8. Y. Hamada and A. J. Merer, Can. J. Phys. 52, 1443 (1974). 10.1139/p74-192
9. Y. Hamada and A. J. Merer, Can. J. Phys. 53, 2555 (1975). 10.1139/p75-312
10. R. Kullmer and W. Demtröder, J. Chem. Phys 81, 2919 (1984). 10.1063/1.448039
11. R. Kullmer and W. Demtröder, Chem. Phys. 92, 423 (1985). 10.1016/0301-0104(85)85036-9
12. K. Yamanouchi, H. Yamada, and S. Tsuchiya, J. Chem. Phys. 88, 4664 (1988). 10.1063/1.453780
13. K. Yamanouchi, S. Takeuchi, and S. Tsuchiya, J. Chem. Phys. 92, 4044 (1990). 10.1063/1.457766
14. I. H. Hillier and V. R. Saunders, Mol. Phys. 22, 193 (1971). 10.1080/00268977100102471
15. S. Huzinaga and M. Yoshimine, J. Chem. Phys. 68, 4486 (1978). 10.1063/1.435532
16. G. B. Bacskay, A. P. L. Rendell, and N. S. Hush, J. Chem. Phys. 89, 5721 (1988). 10.1063/1.455582
17. B. Weis, Ph.D. dissertation, Johann-Wolfgang-Goethe Universität Frankfurt, 1991.
18. A. Li, B. Suo, Z. Wen, and Y. Wang, Sci. China, Ser.: Chem. B 49, 289 (2006). 10.1007/s11426-006-0289-5
19. H. Müller and H. Köppel, Chem. Phys. 183, 107 (1994). 10.1016/0301-0104(94)00053-0
20. W. Domcke, D. Yarkony, and H. Köppel, Conical Intersections Electronic Structure, Dynamics and Spectroscopy (World Scientific, Singapore, 2004).
21. H. Köppel, J. Gronki, and S. Mahapatra, J. Chem. Phys. 115, 2377 (2001). 10.1063/1.1383986
22. H. Köppel and B. Schubert, Mol. Phys. 104, 1069 (2006). 10.1080/00268970500417937
23. H. Köppel, in Conical Intersections: Electronic Structure, Dynamics Spectroscopy, edited by, W. Domcke, D. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004), p. 175.
24. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974). 10.1002/qua.560080106
25. H. Katagiri, T. Sako, A. Hishikawa, T. Yazaki, K. Onda, K. Yamanouchi, and K. Yoshino, J. Mol. Struct. 413, 589 (1997). 10.1016/S0022-2860(97)00199-3
26. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
27. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO 2009.1, a package of ab initio programs.
28. CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum chemical program package, 2010, written by J. F. Stanton, J. Gauss, J. D. Watts, P. G. Szalay, and R. J. Bartlett, with contributions from A. A. Auer, D. B. Bernholdt, O. Christiansen, M. E. Harding, M. Heckert, O. Heun, C. Huber, D. Jonsson, J. Jusélius, W. J. Lauderdale, T. Metzroth, C. Michauk, K. Ruud, F. Schiffmann, and A. Tajti.
29. Wolfram Research, Inc., Mathematica, Version 8.0, Champaign, IL (2010).
30. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984). 10.1002/9780470142813.ch2
31. A. Thiel and H. Köppel, J. Chem. Phys. 110, 9371 (1999). 10.1063/1.478902
32. S. Mahapatra and H. Köppel, J. Chem. Phys. 109, 1721 (1998). 10.1063/1.476746
33. S. Mahapatra, H. Köppel, L. S. Cederbaum, P. Stampfuß, and W. Wenzel, Chem. Phys. 259, 211 (2000). 10.1016/S0301-0104(00)00204-4
34. E. V. Gromov, C. Lévêque, F. Gatti, I. Burghardt, and H. Köppel, J. Chem. Phys. 135, 164305 (2011). 10.1063/1.3653792
35. G. Hirsch, R. J. Buenker, and C. Petrongolo, Mol. Phys. 70, 835 (1990). 10.1080/00268979000101391
36. M. Beck, G. Worth, A. Jäckle, and H.-D. Meyer, Phys. Rep. 324, 1 (2000). 10.1016/S0370-1573(99)00047-2
37. H.-D. Meyer, F. L. Quéré, C. Léonard, and F. Gatti, Chem. Phys. 329, 179 (2006). 10.1016/j.chemphys.2006.06.002
38. G. A. Worth, M. H. Beck, A. Jäckle, and H.-D. Meyer, The MCTDH package, version 8.4, 2007, University of Heidelberg, Heidelberg, Germany, see http://mctdh.uni-hd.de.
39. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 9062 (1992). 10.1063/1.463332
40. V. Engel, Chem. Phys. Lett. 189, 76 (1992). 10.1016/0009-2614(92)85155-4
41. K. Kamiya and H. Matsui, Bull. Chem. Soc. Jpn. 64, 2792 (1991). 10.1246/bcsj.64.2792
42. L. Gonzalez, private communication (2012).
43. A. C. Vandaele, C. Hermans, and S. Fally, J. Quant. Spectrosc. Radiat. Transf. 110, 2115 (2009). 10.1016/j.jqsrt.2009.05.006
44. M. Dehestani and M. M. Kermani, Computat. Theor. Chem. 978, 1 (2011). 10.1016/j.comptc.2011.08.005