Collect. Czech. Chem. Commun.
2003, 68, 189-201
https://doi.org/10.1135/cccc20030189
An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch
Timothy J. Leea,*, Christopher E. Dateob, Mercedes Rubioc and Björn O. Roosd
a MST27B-1, NASA Ames Research Center, Moffett Field, CA 94035-1000, U.S.A.
b Eloret Corporation, MST27B-1, NASA Ames Research Center, Moffett Field, CA 94035-1000, U.S.A.
c Departamento de Química Física , Instituto de Ciencia Molecular, Universitat de València, Dr. Moliner 50, Burjassot, ES-46100 Valencia, Spain
d Theoretical Chemistry, Chemical Center, P.O. Box 124, S-221 00 Lund, Sweden
References
1. Chem. Phys. Lett. 1996, 248, 20.
< M. C., Sherwood C. R., Hanold K. A., Continetti R. E.: https://doi.org/10.1016/0009-2614(95)01303-2>
2. J. Chem. Phys. 1998, 108, 7684.
< Q., Morokuma K.: https://doi.org/10.1063/1.476322>
3. J. Chem. Phys. 1995, 103, 266.
< P., Roos S. B. O., Racine C., Lee T. J., Carter S.: https://doi.org/10.1063/1.469639>
4. Chem. Phys. Lett. 1996, 261, 437.
< S., Cicman P., Kiendler A., Skalny J. D., Illenberger E., Stamatovic A., Märk T. D.: https://doi.org/10.1016/0009-2614(96)01005-6>
5. J. Chem. Phys. 1979, 70, 2652.
< S. E., Engelking P. C., Jones P. L., Futrell J. H., Lineberger W. C.: https://doi.org/10.1063/1.437842>
6. J. Chem. Phys. 1994, 101, 912.
< D. W., Xu C., Kim E. H., Neumark D. M.: https://doi.org/10.1063/1.467745>
7. J. Chem. Phys. 1996, 105, 2153.
< C. L., Thompson W. E., Jacox M. E.: https://doi.org/10.1063/1.472533>
8. Jacox M. E.: data compiled for O3– at http://webbook.nist.gov.
9. Lee T. J., Scuseria G. E. in: Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (S. R. Langhoff, Ed.), p. 47. Kluwer, Dordrecht 1995.
10. J. Chem. Phys. 1998, 108, 676.
< J. M. L., Lee T. J., Taylor P. R.: https://doi.org/10.1063/1.475429>
11. Chem. Phys. Lett. 2002, 357, 319.
< T. J., Martin J. M. L.: https://doi.org/10.1016/S0009-2614(02)00550-X>
12. J. Chem. Phys. 1990, 93, 489.
< T. J., Scuseria G. E.: https://doi.org/10.1063/1.459548>
13. J. Chem. Phys. 1997, 107, 10373.
< T. J., Dateo C. E.: https://doi.org/10.1063/1.474200>
14. Spectrochim. Acta, Part A 1999, 55, 739.
< T. J., Dateo C. E.: https://doi.org/10.1016/S1386-1425(98)00276-5>
15. Chem. Phys. Lett. 1989, 157, 479.
< K., Trucks G. W., Pople J. A., Head-Gordon M.: https://doi.org/10.1016/S0009-2614(89)87395-6>
16. J. Phys. Chem. 1990, 94, 5483.
< K., Malmqvist P.-Å., Roos B. O., Sadlej A. J., Wolinski K.: https://doi.org/10.1021/j100377a012>
17. J. Chem. Phys. 1992, 96, 1218.
< K., Malmqvist P.-Å., Roos B. O.: https://doi.org/10.1063/1.462209>
18. Andersson K., Roos B. O. in: Modern Electron Structure Theory (R. Yarkony, Ed.), Vol. 1. World Scientific, Singapore 1995.
19. J. Chem. Phys. 1989, 90, 1007.
< T. H.: https://doi.org/10.1063/1.456153>
20. J. Chem. Phys. 1992, 96, 6796.
< R. A., Dunning T. H., Harrison R. J.: https://doi.org/10.1063/1.462569>
21. J. Chem. Phys. 1993, 98, 8718.
< J. D., Gauss J., Bartlett R. J.: https://doi.org/10.1063/1.464480>
22. Werner H.-J., Knowles P. J. (with contributions from Almlöf J., Amos R. D., Deegan M. J. O., Elbert S. T., Hampel C., Meyer W., Peterson K., Pitzer R., Stone A. J., Taylor P. R.): MOLPRO 96, A Package of ab initio Programs, 1996.
23. Andersson K., Blomberg M. R. A., Fülscher M. P., Kellö V., Lindh R., Malmqvist P.-Å., Noga J., Olsen J., Roos B. O., Sadlej A. J., Siegbahn P. E. M., Urban M., Widmark P.-O.: MOLCAS, A Suite of Quantum Chemistry Programs. University of Lund, Lund 1998.
24. Gaw J. F., Willetts A., Green W. H., Handy N. C.: SPECTRO, Version 1.0. University of Cambridge, Cambridge 1989.
25. J. Chem. Phys. 1994, 101, 5853.
< C. E., Lee T. J., Schwenke D. W.: https://doi.org/10.1063/1.467301>
26. Comput. Phys. Commun. 1992, 70, 1.
< D. W.: https://doi.org/10.1016/0010-4655(92)90086-E>
27. J. Chem. Phys. 1993, 98, 9734.
< D., Lee T. J.: https://doi.org/10.1063/1.464352>
28. J. Chem. Phys. 1992, 97, 6549.
< J. M. L., Lee T. J., Scuseria G. E., Taylor P. R.: https://doi.org/10.1063/1.463684>
29. Phys. Rev. A: At., Mol., Opt. Phys. 1987, 35, 759.
< L. J., Woo S. B., Helmy E. M.: https://doi.org/10.1103/PhysRevA.35.759>
30. Mills I. M. in: Molecular Spectroscopy – Modern Research (K. N. Rao and C. W. Mathews, Eds), p. 115. Academic, London 1972.
31. J. Chem. Phys. 1991, 94, 357.
< D. G., Isaacson A. D.: https://doi.org/10.1063/1.460350>
32. J. Chem. Phys. 1995, 103, 2589.
< J. M. L., Lee T. J., Taylor P. R., Francois J.-P.: https://doi.org/10.1063/1.469681>
33. Chem. Phys. Lett. 1986, 131, 352.
< C. L., Allen W. D., Schaefer H. F., Bowman J. M.: https://doi.org/10.1016/0009-2614(86)87165-2>