Complete basis set limit ionization potentials of O3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP)

Chemical Physics

Volumn 238, Issue 1, 1998, Pages 1-9

  McKellar, Alexander J ^a   Heryadi, Dodi ^a   Yeager, Danny L ^a   Nichols, Jeffrey A ^b  

^a TEXAS A AND M UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032379101     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(98)00286-9     Document Type: Article

References (46)

1. Holland D.M.P., Shaw D.A., Hayes M.A., Shpinkova L.G., Renniw E.E., Karlsson L., Baltzer P., Wannberg B. Chem. Phys. 219:1997;91.
2. J. Linderberg, Y. Öhrn, Propagators in Quantum Chemistry, Academic Press, London, 1973.
3. P. Jørgensen, J. Simons, Second Quantization-Based Methods in Quantum Chemistry, Academic Press, New York, 1981.
4. Golab J.T., Yeager D.L. J. Chem. Phys. 87:1987;2925.
5. Decleva P., De Alti G., Lisini A. J. Chem. Phys. 89:1988;367.
6. K. Kimura, S. Katsumata, Y. Achiba, T. Yamazaki, S. Iwata, Handbook of HeI Photoelectron Spectra of Fundamental Organic Molecules, Halsted, New York, 1981.
7. Nichols J.A., Yeager D.L., Jørgensen P. J. Chem. Phys. 80:1984;293.
8. D.L. Yeager, in: D. Mukherjee (Ed.), Applied Many-Body Methods in Spectroscopy and Electronic Structure, Plenum, New York, 1992.
9. Simons J. Annu. Rev. Phys. Chem. 28:1977;15.
10. C.W. McCurdy, T. Rescigno, D.L. Yeager, V. McKoy, in: H.F. Schaefer III (Ed.), Methods of Electronic Structure, Plenum, New York, 1977.
11. Cederbaum L.S., Hohlneicher G., von Niessen W. Chem. Phys. Lett. 18:1973;503.
12. Cederbaum L.S., Domcke W., Schirmer J., von Niessen W. Adv. Chem. Phys. 65:1986;115.
13. Oddershede J. Adv. Quantum Chem. 11:1978;257.
14. Oddershede J., Jørgensen P., Yeager D.L. Comp. Phys. Rep. 2:1984;33.
15. Oddershede J. Adv. Chem. Phys. 69:1987;201.
16. Öhrn Y., Born G. Adv. Quantum Chem. 13:1981;1.
17. Herman M.F., Freed K.F., Yeager D.L. Adv. Chem. Phys. 48:1981;1.
18. Ortiz J.V., Öhrn Y. J. Chem. Phys. 72:1980;548.
19. Ortiz J.V., Öhrn Y. Chem. Phys. Lett. 77:1981;548.
20. Ortiz J.V., Basu R., Öhrn Y. Chem. Phys. Lett. 103:1983;29.
21. J.V. Ortiz, in: J. Leszczynski (Ed.), Computational Chemistry: Reviews of Current Trends, Vol. 2, World Scientific, Singapore, 1997, p. 1.
22. J.V. Ortiz, V.G. Zakrzewski, O. Dolgounitcheva, in: E.S. Kryachko (Ed.), Conceptual Trends in Quantum Chemistry, Vol. 3, Kluwer, Dordrecht, 1997, p. 465.
23. Ortiz J.V. J. Chem. Phys. 99:1993;6716.
24. Zakrzewski V.G., Ortiz J.V., Nichols J.A., Heryadi D., Yeager D., Golab J.T. Int. J. Quantum Chem. 60:1996;29.
25. Yeager D.L., Nichols J.A., Golab J.T. J. Chem. Phys. 97:1992;8841.
26. Yeager D.L., Nichols J.A., Golab J.T. J. Chem. Phys. 98:1993;8790.
27. Nichols J.A., Heryadi D., Yeager D.L., Golab J.T. J. Chem. Phys. 100:1994;2947.
28. Yeager D.L., Nichols J.A., Golab J.T. J. Chem. Phys. 100:1994;6514.
29. Heryadi D., Yeager D.L., Golab J.T., Nichols J.A. J. Chem. Phys. 102:1995;9444.
30. Heryadi D., Yeager D.L., Golab J.T., Nichols J.A. Theor. Chim. Acta. 90:1995;273.
31. Graham R.L., Golab J.T., Yeager D.L. J. Chem. Phys. 88:1988;2572.
32. Yeager D.L. J. Chem. Phys. 105:1996;8170.
33. Heryadi D., Jones C.T., Yeager D.L. J. Chem. Phys. 107:1997;5088.
34. A. McKellar, D. Heryadi, D.L. Yeager, Int. J. Quantum Chem. Symposium Issue, 1998, in press.
35. Dunning T.H. J. Chem. Phys. 90:1989;1007.
36. Peterson K.A., Dunning T.H. J. Chem. Phys. 102:1995;2032.
37. Kendall R.A., Dunning T.H., Harrison R.J. J. Chem. Phys. 96:1992;6796.
38. Woon D.E., Dunning T.H. J. Chem. Phys. 103:1995;4572.
39. Barysz M., Rittby M., Bartlett R.J. Chem. Phys. Lett. 193:1992;373.
40. Hay P.J., Dunning T.H. Jr., Goddard W.A. III J. Chem. Phys. 62:1975;3912.
41. Thunemann K.-H., Peyerimhoff S.D., Buenker R.J. J. Mol. Spectr. 70:1978;432.
42. Laidig W.D., Schaefer H.F. III J. Chem. Phys. 74:1981;3411.
43. Kosugi N., Kuroda H., Iwata S. Chem. Phys. 58:1981;267.
44. Krishna M.V.R.K., Jordan K.D. Chem. Phys. 115:1987;423.
45. Cederbaum L.S., Domcke W., von Niessen W. Mol. Phys. 34:1977;381.
46. Schirmer J., Cederbaum L.S., von Niessen W. Chem. Phys. 56:1981;285.