A systematic ab initio investigation of the open and ring structures of ozone

Chemical Physics Letters

Volumn 293, Issue 1-2, 1998, Pages 72-80

  Müller, Thomas ^a   Xantheas, Sotiris S ^b   Dachsel, Holger ^b   Harrison, Robert J ^b   Nieplocha, Jaroslaw ^b   Shepard, Ron ^c   Kedziora, Gary S ^c   Lischka, Hans ^a  

^a Inst Theor Chem Strahlenchemie   (Austria)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040094012     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)00798-2     Document Type: Article

References (32)

1. Banichevich A., Peyerimhoff S.D., Grein F. Chem. Phys. 178:1993;155.
2. Xantheas S.S., Atchity G.J., Elbert St.T., Ruedenberg K. J. Chem. Phys. 94:1991;8054.
3. Shih S., Buenker R.J., Peyerimhoff S.D. Chem. Phys. Lett. 28:1974;463.
4. Hay P.J., Dunning T.H. Jr., Goddard III W.A. J. Chem. Phys. 62:1975;3912.
5. Lee T.J. Chem. Phys. Lett. 169:1990;529.
6. Lee T.J., Scuseria G.E. J. Chem. Phys. 93:1990;489.
7. Seidl E.T., Schaefer III H.F. J. Chem. Phys. 88:1988;7043.
8. R.A. Copeland, Ch.G. Bressler, M.J. Dyer, in: P.G. Carrick, N.T. Williams (Eds.), Proceedings of the High Energy Density Matter (HEDM) Contractor's Conference, Boulder, CO, March 1997, p.96.
9. Watts J.D., Bartlett R.J. J. Chem. Phys. 108:1998;2511.
10. Atchity G.J., Ruedenberg K. Theor. Chem. Acc. 96:1997;176.
11. Bartlett R.J., Purvis G.D. Int. J. Quantum Chem. 14:1978;561.
12. Gdanitz R.J., Ahlrichs R. Chem. Phys. Lett. 143:1988;413.
13. Szalay P.G., Bartlett R.J. Chem. Phys. Lett. 214:1993;481.
14. Xantheas S.S., Dunning T.H. Jr. J. Phys. Chem. 97:1993;18.
15. Feller D. J. Chem. Phys. 96:1992;6104.
16. Xantheas S.S. J. Chem. Phys. 104:1996;8821.
17. Peterson K.A., Wilson A.K., Woon D.E., Dunning Th.H. Jr. Theor. Chem. Acc. 97:1997;251.
18. Martin J.M.L. J. Mol. Struct. (Theochem). 398 399:1997;135.
19. Werner H.-J., Knowles P.J. J. Chem. Phys. 89:1988;5803.
20. Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 157:1989;479.
21. Bartlett R.J., Watts J.D., Kucharski S., Noga J. Chem. Phys. Lett. 165:1990;513.
22. COLUMBUS, an ab initio electronic structure program, Release 5.3 (1997), written by: H. Lischka, R. Shepard, I. Shavitt, F.B. Brown, R.M. Pitzer, R. Ahlrichs, H.-J. Böhm, A.H.H. Chang, D.C. Comeau, H. Dachsel, M. Dallos, R. Gdanitz, C. Erhard, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, Th. Müller, V. Parasuk, M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, P.G. Szalay, J.-G. Zhao.
23. Lischka H., Shepard R., Brown F., Shavitt I. Int. J. Quantum Chem. S15:1981;91.
24. Shepard R., Shavitt I., Pitzer R.M., Comeau D.C., Pepper M., Lischka H., Szalay P.G., Ahlrichs R., Brown F.B., Zhao J.G. Int. J. Quantum Chem. S22:1988;149.
25. Dachsel H., Lischka H., Shepard R., Nieplocha J., Harrison R.J. J. Comput. Chem. 18:1997;430.
26. Nieplocha J., Harrison R.J., Littlefield R.J. J. Supercomput. 10:1996;169.
27. Shepard R., Lischka H., Szalay P.G., Kovar T., Ernzerhof M. J. Chem. Phys. 96:1992;2085.
28. G. Kedziora, R. Shepard, H. Lischka, Th. Müller, unpublished work.
29. DALTON, an ab initio electronic structure program, Release 1.0 (1997), written by T. Helgaker, H.J.Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor, O. Vahtras.
30. MOLPRO 96 is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor, R. Lindh, M.E. Mura, T. Thorsteinsson.
31. Tanaka T., Morino Y. J. Mol. Spectrosc. 33:1970;538.
32. Arnold D.W., Xu C., Kim E.H., Neumark D.M. J. Chem. Phys. 101:1994;912.