Calculating molecular Rydberg states using the one-particle Green's function: Application to HCO and C (NH 2) 3

Journal of Chemical Physics

Volumn 123, Issue 19, 2005, Pages

  Feuerbacher, Sven ^a   Santra, Robin ^b,c  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b HARVARD SMITHSONIAN CENTER FOR ASTROPHYSICS   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMB MATRIX; DYSON EQUATION; ORBITAL ENERGIES; RYDBERG STATES;

ASTROPHYSICS; ELECTRON ENERGY LEVELS; GREEN'S FUNCTION; MOLECULAR STRUCTURE; PROBABILITY; PROBLEM SOLVING;

MOLECULAR DYNAMICS;

EID: 27744437888     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2122687     Document Type: Article

References (71)

1. Dissociative Recombination: Theory, Experiment and Applications III, edited by, D. Zajfman, J. B. A. Mitchell, D. Schwalm, and, B. R. Rowe, (World Scientific, Singapore, 1996).
2. J. B. A. Mitchell and C. Rebrion-Rowe, Int. Rev. Phys. Chem. 16, 201 (1997).
3. M. Larsson, Annu. Rev. Phys. Chem. 48, 151 (1997).
4. Dissociative Recombination: Theory, Experiment and Applications IV, edited by, M. Larsson, J. B. A. Mitchell, and, I. F. Schneider, (World Scientific, Singapore, 1999).
5. A. Wolf, L. Lammich, and P. Schmelcher, J. Phys. Conf. Ser. 4 (2005).
6. W. D. Watson, Rev. Mod. Phys. 48, 513 (1976).
7. A. Dalgarno and J. H. Black, Rep. Prog. Phys. 39, 573 (1976).
8. S. Green, Annu. Rev. Phys. Chem. 32, 103 (1981).
9. D. Smith, Int. J. Mass Spectrom. Ion Process. 129, 1 (1993).
10. E. Herbst, Annu. Rev. Phys. Chem. 46, 27 (1995).
11. L. E. Snyder and D. Buhl, Nature (London) 227, 862 (1970).
12. W. Klemperer, Nature (London) 227, 1230 (1970).
13. L. E. Snyder and D. Buhl, Nature (London) 228, 267 (1970).
14. M. T. Leu, M. A. Biondi, and R. Johnsen, Phys. Rev. A 8, 420 (1973).
15. N. G. Adams, D. Smith, and E. Alge, J. Chem. Phys. 81, 1778 (1984).
16. B. Ganguli, M. A. Biondi, R. Johnsen, and J. L. Dulaney, Phys. Rev. A 37, 2543 (1988).
17. N. G. Adams, C. R. Herd, M. Geoghegan, D. Smith, A. Canosa, J. C. Gomet, B. R. Rowe, J. L. Queffelec, and M. Morlais, J. Chem. Phys. 94, 4852 (1991).
18. B. R. Rowe, J. C. Gomet, A. Canosa, C. Rebrion, and J. B. A. Mitchell, J. Chem. Phys. 96, 1105 (1992).
19. N. G. Adams and L. M. Babcock, Astrophys. J. 434, 184 (1994).
20. T. Gougousi, M. F. Golde, and R. Johnsen, Chem. Phys. Lett. 265, 399 (1997).
21. A. Le Padellec, C. Sheehan, D. Talbi, and J. B. A. Mitchell, J. Phys. B 30, 319 (1997).
22. S. Laube, A. Le Padellec, O. Sidko, C. Rebrion-Rowe, J. B. A. Mitchell, and B. R. Rowe, J. Phys. B 31, 2111 (1998).
23. W. P. Kraemer and A. U. Hazi, in Dissociative Recombination: Theory, Experiment and Applications, edited by, J. B. A. Mitchell, and, S. L. Guberman, (World Scientific, Singapore, 1989).
24. D. Talbi, F. Pauzat, and Y. Ellinger, Chem. Phys. 126, 291 (1988).
25. D. Talbi, A. P. Hickman, F. Pauzat, Y. Ellinger, and G. Berthier, Astrophys. J. 339, 231 (1989).
26. D. R. Bates, J. Phys. B 25, 5479 (1992).
27. Å. Larson, S. Tonzani, R. Santra, and C. H. Greene, J. Phys. Conf. Ser. 4, 148 (2005).
28. U. Fano, Rep. Prog. Phys. 46, 97 (1983).
29. M. J. Seaton, Rep. Prog. Phys. 46, 167 (1983).
30. M. Aymar, C. H. Greene, and E. Luc-Koenig, Rev. Mod. Phys. 68, 1015 (1996).
31. H. Friedrich, Theoretical Atomic Physics (Springer, Berlin, 1998).
32. V. Kokoouline, C. H. Greene, and B. D. Esry, Nature (London) 412, 891 (2001).
33. V. Kokoouline and C. H. Greene, Phys. Rev. A 68, 012703 (2003).
34. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996).
35. A. L. Fetter and J. D. Walecka, Quantum Theory of Many-Particle Systems (McGraw-Hill, Boston, 1971).
36. A. A. Abrikosov, L. P. Gorkov, and I. E. Dzyaloshinski, Methods of Quantum Field Theory in Statistical Physics (Dover, New York, 1975).
37. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, London, 1973).
38. R. D. Mattuck, A Guide to Feynman Diagrams in the Many-Body Problem (McGraw-Hill, New York, 1976).
39. H. P. Kelly, Phys. Rev. 160, 44 (1967).
40. W. P. Reinhardt and J. D. Doll, J. Chem. Phys. 50, 2767 (1969).
41. L. S. Cederbaum, G. Hohlneicher, and S. Peyerimhoff, Chem. Phys. Lett. 11, 421 (1971).
42. J. D. Doll and W. P. Reinhardt, J. Chem. Phys. 57, 1169 (1972).
43. B. S. Yarlagadda, G. Csanak, H. S. Taylor, B. Schneider, and R. Yaris, Phys. Rev. A 7, 146 (1973).
44. L. S. Cederbaum, G. Hohlneicher, and W. von Niessen, Chem. Phys. Lett. 18, 503 (1973).
45. L. S. Cederbaum, G. Hohlneicher, and W. von Niessen, Mol. Phys. 26, 1405 (1973).
46. J. Paldus and J. Cizek, J. Chem. Phys. 60, 149 (1974).
47. L. S. Cederbaum and W. Domcke, J. Chem. Phys. 60, 2878 (1974).
48. L. S. Cederbaum and W. von Niessen, Chem. Phys. Lett. 24, 263 (1974).
49. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
50. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 28, 1237 (1983).
51. J. Schirmer, Phys. Rev. A 26, 2395 (1982).
52. J. Schirmer, Phys. Rev. A 43, 4647 (1991).
53. F. Mertins and J. Schirmer, Phys. Rev. A 53, 2140 (1996).
54. L. S. Cederbaum, W. Domcke, J. Schirmer, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
55. L. S. Cederbaum, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, New York, 1998).
56. R. Santra and L. S. Cederbaum, J. Chem. Phys. 117, 5511 (2002).
57. S. Feuerbacher, T. Sommerfeld, R. Santra, and L. S. Cederbaum, J. Chem. Phys. 118, 6188 (2003).
58. J. V. Ortiz, I. Martin, A. M. Velasco, and C. Lavin, J. Chem. Phys. 120, 7949 (2004).
59. J. Melin, J. V. Ortiz, I. Martin, A. M. Velasco, and C. Lavin, J. Chem. Phys. 122, 234317 (2005).
60. T. Koopmans, Physica (Amsterdam) 1, 104 (1933).
61. L. S. Cederbaum, J. Chem. Phys. 62, 2160 (1975).
62. K. Andersson, M. Barysz, A. Bernhardsson, MOLCAS, Version 5.0 (Lund University, Sweden, 2000).
63. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
64. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
65. Å. Larson performed a direct comparison of the numerical data and confirmed this assessment (private communication).
66. J. Clayden, N. Greeves, S. Warren, and P. Wothers, Organic Chemistry (Oxford University Press, New York, 2001).
67. N. F. Hall and M. R. Sprinkle, J. Am. Chem. Soc. 54, 3469 (1932).
68. G. L. Patrick, An Introduction to Medicinal Chemistry (Oxford University Press, New York, 2001).
69. A. Gobbi and G. Frenking, J. Am. Chem. Soc. 115, 2362 (1993).
70. O. E. Alon and L. S. Cederbaum, J. Phys. A 35, L303 (2002).
71. B. Feuerbacher and L. S. Cederbaum, Phys. Rev. A 72, 022731 (2005).