A simulation of the photoelectron spectrum of pyrazolide

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Schuurman, Michael S ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERIUM; INTERSECTIONS; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; SPECTROSCOPIC ANALYSIS;

AB-INITIO; CONICAL INTERSECTIONS; EQUILIBRIUM GEOMETRIES; EXCITED STATES; HAMILTONIAN; HARMONIC FREQUENCIES; MINIMUM ENERGY; MULTI MODES; NEUTRAL STATES; PHOTOELECTRON SPECTRUM; PYRAZOLYL; SECOND ORDERS; SPECTROSCOPIC RESULTS; SPECTROSCOPIC STUDIES; TWO-STATE; VIBRONIC COUPLING;

HAMILTONIANS;

EID: 49749148089     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2961042     Document Type: Article

References (51)

1. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
2. H. Köppel, W. Domcke, and L. S. Cederbaum, in Conical Intersections, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, New Jersey, 2004), Vol. 15, p. 323.
3. M. Döscher, H. Köppel, and P. G. Szalay, J. Chem. Phys. 117, 2645 (2002).
4. M. Nooijen, Int. J. Quantum Chem. 95, 768 (2003).
5. S. Mahapatra, V. Vallet, C. Woywod, H. Köppel, and W. Domcke, Chem. Phys. 304, 17 (2004).
6. A. Hazra and M. Nooijen, J. Chem. Phys. 122, 204327 (2005).
7. J. Neugebauer, E. J. Baerends, and M. Nooijen, J. Phys. Chem. A 109, 1168 (2005).
8. A. Motzke, Z. Lan, C. Woywod, and W. Domcke, Chem. Phys. 329, 50 (2006).
9. J. F. Stanton, J. Chem. Phys. 126, 134309 (2007).
10. A. J. Gianola, T. Ichino, S. Kato, V. M. Bierbaum, and W. C. Lineberger, J. Phys. Chem. A 110, 8457 (2006).
11. T. Ichino, A. J. Gianola, W. C. Lineberger, and J. F. Stanton, J. Chem. Phys. 125, 084312 (2006).
12. A. Raab, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999).
13. G. Worth, H. Meyer, and L. Cederbaum, J. Chem. Phys. 109, 3518 (1998).
14. X. Chen and V. S. Batista, J. Chem. Phys. 125, 124313 (2006).
15. M. S. Schuurman, D. E. Weinberg, and D. R. Yarkony, J. Chem. Phys. 127, 104309 (2007).
16. M. S. Schuurman and D. R. Yarkony, Chem. Phys. 347, 57 (2008).
17. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 128, 044119 (2008).
18. A. V. Marenich and J. E. Boggs, J. Chem. Phys. 122, 024308 (2005).
19. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 127, 094104 (2007).
20. A. J. Gianola, T. Ichino, R. L. Hoenigman, S. Kato, and V. M. Bierbaum, J. Phys. Chem. A 108, 10326 (2004).
21. S. M. Villano, A. J. Gianola, N. Eyet, T. Ichino, S. Kato, V. M. Bierbaum, and W. C. Lineberger, J. Phys. Chem. A 111, 8579 (2007).
22. S. Matsika and D. R. Yarkony, J. Am. Chem. Soc. 125, 12428 (2003).
23. R. Englman, The Jahn-Teller Effect in Molecules and Crystals (Wiley-Interscience, New York, 1972).
24. I. B. Bersuker, The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry (Plenum, New York, 1984).
25. M. J. Bearpark, M. A. Robb, and N. Yamamoto, Spectrochim. Acta, Part A 55, 639 (1999).
26. B. E. Applegate, T. A. Miller, and T. A. Barckholtz, J. Chem. Phys. 114, 4855 (2001).
27. B. E. Applegate, A. J. Bezant, and T. A. Miller, J. Chem. Phys. 114, 4869 (2001).
28. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 95, 1862 (1991).
29. D. R. Yarkony, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004), Vol. 15, p. 41.
30. D. R. Yarkony, Acc. Chem. Res. 31, 511 (1998).
31. G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992).
32. See EPAPS Document No. E-JCPSA6-129-645830 for supplementary tables S1-S13. For more information on EPAPS, see http://www.aip.org/epaps/numbering. html.
33. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 124, 244103 (2006).
34. H. Lischka, M. Dallos, P. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. 120, 7322 (2004).
35. M. Dallos, H. Lischka, P. Szalay, R. Shepard, and D. R. Yarkony, J. Chem. Phys. 120, 7330 (2004).
36. T. A. Barckholtz and T. A. Miller, Int. Rev. Phys. Chem. 17, 435 (1998).
37. C. Lanczos, J. Res. Natl. Bur. Stand. 49, 33 (1952).
38. W. Domcke, H. Köppel, and L. Cederbaum, Mol. Phys. 43, 851 (1981).
39. H. Simon, Math. Comput. 42, 115 (1984).
40. J. Cullum and R. Willoughby, Lanczos ALgorithms for Large Symmetric EIgenvalue Problems (Birkhauser, Boston, 1985).
41. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 56, 1 (1975).
42. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 64, 302 (1977).
43. H. Kupka and P. H. Cribb, J. Chem. Phys. 85, 1303 (1986).
44. D. J. Tannor and E. J. Heller, J. Chem. Phys. 77, 202 (1982).
45. A. Hazra and M. Nooijen, Int. J. Quantum Chem. 95, 643 (2003).
46. M. R. Manaa and D. R. Yarkony, J. Chem. Phys. 99, 5251 (1993).
47. J. Paldus, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by, J. Hinze, (Springer-Verlag, Berlin, 1981).
48. I. Shavitt, in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, edited by, J. Hinze, (Springer-Verlag, Berlin, 1981).
49. I. Shavitt, in Mathematical Frontiers in Computational Chemical Physics, edited by, D. G. Truhlar, (Springer, New York, 1988).
50. T. H. Dunning and P. J. Hay, in Method of Electronic Structure Theory, edited by, H. F. S. III, (Plenum, New York, 1977), Vol. 2.
51. H. Lischka, R. Shepard, I. Shavitt, R. Pitzer, M. Dallos, T. Müller, P. G. Szalay, F. B. Brown, R. Alhrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Erhard, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, V. Parasuk, M. Pepper, H. Schiffer, M. Schindler, M. Schüler, and J.-G. Zhao, COLUMBUS, an ab initio electronic structure program, 2003.