Theoretical investigation of Jahn-Teller and pseudo-Jahn-Teller interactions in the ammonia cation

Journal of Chemical Physics

Volumn 118, Issue 13, 2003, Pages 5880-5893

  Woywod, Clemens ^a   Scharfe, Sandra ^a   Krawczyk, Robert ^a   Domcke, Wolfgang ^a   Köppel, Horst ^b,c  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; IONIZATION; MATRIX ALGEBRA; MOLECULES; PERTURBATION TECHNIQUES; PHOTOELECTRON SPECTROSCOPY; POSITIVE IONS; POTENTIAL ENERGY;

JAHN-TELLER INTERACTIONS; LINEAR ELECTRONIC-VIBRATIONAL COUPLING PARAMETERS; MULTIREFERENCE SECOND-ORDER PERTURBATION THEORY; PSEUDO-JAHN-TELLER INTERACTIONS; SCHRODINGER EQUATION; TIME-DEPENDENT POPULATION PROBABILITY;

AMMONIA;

EID: 0037396590     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1557191     Document Type: Article

References (57)

1. D. W. Turner, C. Baker, A. D. Baker, and C. R. Brundle, Molecular Photoelectron Spectroscopy (Wiley, London, 1970).
2. A. W. Potts and W. C. Price, Proc. R. Soc. London, Ser. A 326, 181 (1972).
3. M. S. Banna and D. A. Shirley, J. Chem. Phys. 63, 4759 (1975).
4. M. N. Piancastelli, C. Cauletti, and M.-Y. Adam, J. Chem. Phys. 87, 1982 (1987).
5. D. Edvardsson, P. Baltzer, L. Karlsson, B. Wannberg, D. M. P. Holland, D. Shaw, and E. E. Rennie, J. Phys. B 32, 2583 (1999).
6. W. R. Harshbarger, J. Chem. Phys. 53, 903 (1970).
7. S. Durmaz, J. N. Murrell, J. M. Taylor, and R. Suffolk, Mol. Phys. 19, 533 (1970).
8. W. Domcke, L. S. Cederbaum, H. Köppel, and W. von Niessen, Mol. Phys. 34, 1759 (1977).
9. H. Ågren, I. Reineck, H. Veenhuizen, R. Maripuu, R. Arneberg, and L. Karlson, Mol. Phys. 45, 477 (1982).
10. P. Botschwina, J. Chem. Soc., Faraday Trans. 1 84, 1263 (1988).
11. E. Haller, L. S. Cederbaum, W. Domcke, and H. Köppel, Chem. Phys. Lett. 72, 427 (1980).
12. M. H. Perrin and M. Gouterman, J. Chem. Phys. 46, 1019 (1967).
13. J. H. van der Waals, A. M. D. Berghuis, and M. S. de Groot, Mol. Phys. 13, 301 (1967).
14. M. Z. Zgierski and M. Pawlikowski, J. Chem. Phys. 70, 3444 (1979).
15. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
16. G. Dujardin and S. Leach, Can. J. Chem. 63, 1386 (1985).
17. C. Krier, M. T. Praet, and J. C. Lorquet, J. Chem. Phys. 82, 4073 (1985).
18. A. R. Rossi and P. Avouris, J. Chem. Phys. 79, 3413 (1983).
19. R. Meiswinkel and H. Köppel, Chem. Phys. 144, 117 (1990).
20. E. Haller, H. Köppel, L. S. Cederbaum, G. Bieri, and W. von Niessen, Chem. Phys. Lett. 85, 12 (1982).
21. E. Haller, H. Köppel, L. S. Cederbaum, W. von Niessen, and G. Bieri, J. Chem. Phys. 78, 1359 (1983).
22. M. Döscher and H. Köppel, Chem. Phys. 225, 93 (1997).
23. H. Köppel, L. S. Cederbaum, and W. Domcke, J. Chem. Phys. 89, 2023 (1988).
24. M. Döscher, H. Köppel, and P. G. Szalay, J. Chem. Phys. 117, 2645 (2002).
25. H. Köppel, M. Döscher, I. Baldea, H.-D. Meyer, and P. G. Szalay, J. Chem. Phys. 117, 2657 (2002).
26. H. A. Jahn and E. Teller, Proc. R. Soc. London, Ser. A 161, 220 (1937).
27. H. C. Longuet-Higgins, U. Öpik, M. H. L. Pryce, and R. A. Sack, Proc. R. Soc. London, Ser. A 244, 1 (1958).
28. H. C. Longuet-Higgins, Adv. Spectrosc. (N.Y.) 2, 429 (1961).
29. I. B. Bersuker and V. Z. Polinger, Vibronic Interactions in Molecules and Crystals (Springer, Berlin, 1989).
30. H. Köppel and W. Domcke, in Encyclopedia of Computational Chemistry, edited by P von Rague-Schleyer (Wiley, New York, 1998), p. 3166.
31. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
32. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
33. P. Rosmus, P. Botschwina, H.-J. Werner, V. Vaida, P. C. Engelking, and M. I. McCarthy, J. Chem. Phys. 86, 6677 (1987).
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Gaussian, Inc., Pittsburgh, PA, 2000.
35. B. H. Lengsfield III and D. R. Yarkony, Adv. Chem. Phys. 82, 1 (1992).
36. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
37. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
38. H.-J. Werner, Adv. Chem. Phys. 69, 1 (1987).
39. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 71, 41 (1982).
40. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995).
41. K. Andersson et al., MOLCAS Version 4.1, Lund University, Sweden, 2000.
42. C. Cohen-Tannoudji, B. Diu, and F. Laloe, Quantum Mechanics (Wiley, New York, 1977), Vol. 1.
43. J. K. Cullum and R. A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Problems (Birkhäuser, Basel, 1985).
44. H. Köppel, L. S. Cederbaum, W. Domcke, and W. von Niessen, Mol. Phys. 35, 1283 (1978).
45. M. R. Dobber, W. J. Buma, and C. A. de Lange, J. Chem. Phys. 99, 1671 (1995).
46. W. Habenicht, G. Reiser, and K. Müller-Dethlefs, J. Chem. Phys. 95, 4809 (1991).
47. G. Reiser, W. Habenicht, and K. Müller-Dethlefs, J. Chem. Phys. 98, 8462 (1993).
48. P. Botschwina, "Spectroscopic properties of polyatomic cations and anions from ab initio calculations," in Ion and Cluster Ion Spectroscopy and Structure, edited by J. P. Maier (Elsevier, Amsterdam, 1989), p. 59.
49. P. Botschwina, Ph.D. thesis, Universität Kaiserslautern, 1984.
50. C. Leonard, S. Carter, N. C. Handy, and P. J. Knowles, Mol. Phys. 99, 1335 (2001).
51. J. W. Rabalais, L. Karlsson, L. O. Werme, T. Bergmark, and K. Siegbahn, J. Chem. Phys. 58, 3370 (1973).
52. H.-D. Meyer and H. Köppel, J. Chem. Phys. 81, 2605 (1984).
53. U. Manthe and H. Köppel, J. Chem. Phys. 93, 345 (1990).
54. W. Domcke and G. Stock, Adv. Chem. Phys. 100, 1 (1997).
55. A. F. Hollemann and N. Wiberg, Lehrbuch der Anorganischen Chemie (McGraw-Hill, Berlin, 1995).
56. G. Ribbegard, Chem. Phys. Lett. 25, 333 (1974).
57. M. G. Bawendi, B. D. Rehfuss, B. M. Dinelli, M. Okumura, and T. Oka, J. Chem. Phys. 90, 5910 (1989).