The simulated photoelectron spectrum of 1-propynide

Journal of Chemical Physics

Volumn 130, Issue 6, 2009, Pages

  Papas, Brian N ^a   Schuurman, Michael S ^a   Yarkony, David R ^a  

^a JOHNS HOPKINS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HAMILTONIANS; INTERSECTIONS; NEGATIVE IONS; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS;

AB-INITIO; COMPUTATIONAL COSTS; CONICAL INTERSECTIONS; DISTORTED COMPONENTS; ELECTRONIC TRANSITION MOMENTS; EQUILIBRIUM GEOMETRIES; HAMILTONIAN MATRICES; HARMONIC FREQUENCIES; INTERNAL COORDINATES; JAHN TELLERS; MINIMUM ENERGIES; MULTI MODES; NEGATIVE ION; NORMAL EQUATIONS; PHOTOELECTRON SPECTRUM; SECOND ORDERS; VIBRONIC COUPLINGS;

PHOTOELECTRON SPECTROSCOPY;

EID: 60349131195     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3072621     Document Type: Article

References (61)

1. C. H. Wu and R. D. Kern, J. Phys. Chem. 0022-3654 10.1021/j100308a042 91, 6291 (1987).
2. J. A. Miller and C. F. Melius, Combust. Flame 0010-2180 10.1016/0010-2180(92)90124-8 91, 21 (1992).
3. C. L. Morter, S. K. Farhat, J. D. Adamson, G. P. Glass, and R. F. Curl, J. Phys. Chem. 0022-3654 10.1021/j100079a023 98, 7029 (1994).
4. N. M. Marinov, W. J. Pitz, C. K. Westbrook, M. J. Castaldi, and S. M. Senkan, Combust. Sci. Technol. 0010-2202 10.1080/00102209608935550 116, 211 (1996).
5. D. B. Atkinson and J. W. Hudgens, J. Phys. Chem. A 1089-5639 10.1021/jp990468s 103, 4242 (1999).
6. H. Richter and J. B. Howard, Prog. Energy Combust. Sci. 26, 565 (2000).
7. J. A. Miller and S. J. Klippenstein, J. Phys. Chem. A 1089-5639 10.1021/jp0102973 105, 7254 (2001).
8. L. Vereecken, J. Peeters, H. F. Bettinger, R. I. Kaiser, P. V. Schleyer, and H. F. Schaefer, J. Am. Chem. Soc. 0002-7863 10.1021/ja017018+ 124, 2781 (2002).
9. J. A. Miller and S. J. Klippenstein, J. Phys. Chem. A 1089-5639 10.1021/jp030375h 107, 7783 (2003).
10. R. X. Fernandes, H. Hippler, and M. Olzmann, Proc. Combust. Inst. 1540-7489 10.1016/j.proci.2004.08.204 30, 1033 (2005).
11. I. Cherchneff, J. R. Barker, and A. Tielens, Astrophys. J. 0004-637X 10.1086/172059 401, 269 (1992).
12. J. I. Moses, B. Bezard, E. Lellouch, G. R. Gladstone, H. Feuchtgruber, and M. Allen, Icarus 0019-1035 10.1006/icar.1999.6270 143, 244 (2000).
13. R. I. Kaiser and A. M. Mebel, Int. Rev. Phys. Chem. 0144-235X 10.1080/01442350210136602 21, 307 (2002).
14. E. H. Wilson, S. K. Atreya, and A. Coustenis, J. Geophys. Res. 0148-0227 10.1029/2002JE001896 108, 5014, DOI: 10.1029/2002JE001896 (2003).
15. J. I. Moses, T. Fouchet, B. Bezard, G. R. Gladstone, E. Lellouch, and H. Feuchtgruber, J. Geophys. Res., [Planets] 110, E08001 (2005). 1934-8592
16. J. M. Oakes and G. B. Ellison, J. Am. Chem. Soc. 0002-7863 10.1021/ja00348a008 105, 2969 (1983).
17. M. S. Robinson, M. L. Polak, V. M. Bierbaum, C. H. DePuy, and W. C. Lineberger, J. Am. Chem. Soc. 0002-7863 10.1021/ja00130a017 117, 6766 (1995).
18. R. I. Kaiser, Y. T. Lee, and A. G. Suits, J. Chem. Phys. 0021-9606 10.1063/1.472652 105, 8705 (1996).
19. M. Wyss, E. Riaplov, and J. P. Maier, J. Chem. Phys. 0021-9606 10.1063/1.1367394 114, 10355 (2001).
20. S. E. Wheeler, K. A. Robertson, W. D. Allen, H. F. Schaefer III, Y. J. Bomble, and J. F. Stanton, J. Phys. Chem. A 1089-5639 10.1021/jp0684630 111, 3819 (2007).
21. D. M. Chipman and K. E. Miller, J. Am. Chem. Soc. 0002-7863 10.1021/ja00333a020 106, 6236 (1984).
22. G. J. Collin, H. Deslauriers, G. R. D. Maŕ, and R. A. Poirier, J. Phys. Chem. 0022-3654 10.1021/j100364a020 94, 134 (1990).
23. C. W. Bauschlicher and S. R. Langhoff, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85646-R 193, 380 (1992).
24. L. Vereecken, K. Pierloot, and J. Peeters, J. Chem. Phys. 0021-9606 10.1063/1.475345 108, 1068 (1998).
25. A. M. Mebel, W. M. Jackson, A. H. H. Chang, and S. H. Lin, J. Am. Chem. Soc. 0002-7863 10.1021/ja9727169 120, 5751 (1998).
26. W. Eisfeld, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b511343a 7, 3924 (2005).
27. J. Zhou, E. Garand, W. Eisfeld, and D. M. Neumark, J. Chem. Phys. 0021-9606 10.1063/1.2748399 127, 034304 (2007).
28. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 0065-2385 10.1002/9780470142813.ch2 57, 59 (1984).
29. H. Köppel, W. Domcke, and L. S. Cederbaum, in Conical Intersections, edited by, W. Domcke, D. R. Yarkony, and, H. Köppel, (World Scientific, NJ, 2004), Vol. 15, p. 323.
30. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 0021-9606 10.1063/1.2756540 127, 094104 (2007).
31. B. N. Papas, M. S. Schuurman, and D. R. Yarkony, J. Chem. Phys. 129, 124104 (2008).
32. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 0021-9606 10.1063/1.2826380 128, 044119 (2008).
33. M. S. Schuurman and D. R. Yarkony, Chem. Phys. 0301-0104 10.1016/j.chemphys.2007.09.040 347, 57 (2008).
34. R. L. Branham, Scientific Data Analysis: An Introduction to Overdetermined Systems (Springer, Berlin, 1990).
35. G. H. Golub and C. F. Van Loan, Matrix Computations, 3rd ed. (The Johns Hopkins University Press, Baltimore, 1996).
36. T. E. Sharp and H. M. Rosenstock, J. Chem. Phys. 0021-9606 10.1063/1.1725748 41, 3453 (1964).
37. H. Kupka and P. H. Cribb, J. Chem. Phys. 0021-9606 10.1063/1.451216 85, 1303 (1986).
38. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(75)90199-X 56, 1 (1975).
39. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(77)90269-7 64, 302 (1977).
40. A. Warshel (unpublished).
41. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
42. B. H. Lengsfield and D. R. Yarkony, in State-Selected and State to State Ion-Molecule Reaction Dynamics: Part 2 Theory, edited by, M. Baer, and, C. -Y. Ng, (Wiley, New York, 1992), Vol. 82, p. 1.
43. H. Lischka, M. Dallos, P. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. 0021-9606 10.1063/1.1668615 120, 7322 (2004).
44. H. Lischka, R. Shepard, I. Shavitt, COLUMBUS, an ab initio electronic structure program, 2003.
45. D. R. Yarkony, J. Chem. Phys. 0021-9606 10.1063/1.1329644 114, 2601 (2001).
46. A. J. Gianola, T. Ichino, R. L. Hoenigman, S. Kato, V. M. Bierbaum, and W. C. Lineberger, J. Phys. Chem. A 1089-5639 10.1021/jp047790+ 108, 10326 (2004).
47. A. Motzke, Z. Lan, C. Woywod, and W. Domcke, Chem. Phys. 0301-0104 10.1016/j.chemphys.2006.07.048 329, 50 (2006).
48. A. Weaver, D. W. Arnold, S. E. Bradforth, and D. M. Neumark, J. Chem. Phys. 0021-9606 10.1063/1.459947 94, 1740 (1991).
49. C. Lanczos, J. Res. Natl. Bur. Stand. 49, 33 (1952). 0091-0635
50. H. Simon, Math. Comput. 0025-5718 10.2307/2007563 42, 115 (1984).
51. J. Zhou, personal communication (2007).
52. E. P. Wigner, Phys. Rev. 73, 1002 (1948).
53. R. J. Bartlett, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.32. 100181.002043 32, 359 (1981).
54. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (McMillan, New York, 1982).
55. J. F. Stanton, J. Chem. Phys. 0021-9606 10.1063/1.2715547 126, 134309 (2007).
56. M. S. Schuurman and D. R. Yarkony, J. Chem. Phys. 0021-9606 10.1063/1.2961042 129, 064304 (2008).
57. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Chem. Phys. 0021-9606 10.1063/1.461036 95, 1862 (1991).
58. D. R. Yarkony, Acc. Chem. Res. 0001-4842 10.1021/ar970113w 31, 511 (1998).
59. See EPAPS Document No. E-JCPSA6-130-029905 for supplementary tables. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
60. A. Viel and W. Eisfeld, J. Chem. Phys. 0021-9606 10.1063/1.1646371 120, 4603 (2004).
61. W. Eisfeld and A. Viel, J. Chem. Phys. 0021-9606 10.1063/1.1904594 122, 204317 (2005).