Electronic structure and bonding of ozone

Journal of Chemical Physics

Volumn 129, Issue 5, 2008, Pages

  Kalemos, Apostolos ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; OZONE;

LOW-LYING STATES;

AIR POLLUTION;

EID: 49449098792     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2960629     Document Type: Article

References (33)

1. Vl. G. Tyuterev, S. Tashkun, P. Jensen, A. Barbe, and T. Cours, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1999.7928 198, 57 (1999).
2. R. Trambarulo, S. N. Ghosh, C. A. Burrus, Jr., and W. Gordy, J. Chem. Phys. 0021-9606 10.1063/1.1699045 21, 851 (1953).
3. K. M. Mack and J. S. Muentir, J. Chem. Phys. 0021-9606 10.1063/1.433909 66, 5278 (1977).
4. M. J. Molina and F. S. Rowland, Nature (London) 0028-0836 10.1038/249810a0 249, 810 (1974).
5. (a) P. J. Hay and W. A. Goddard III, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(72)87137-9 14, 46 (1972); (b) W. A. Goddard III, T. H. Dunning, Jr., W. J. Hunt, and P. J. Hay, Acc. Chem. Res. 0001-4842 10.1021/ar50071a002 6, 368 (1973); (c) P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(73)89001-3 23, 457 (1973); (d) P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.430306 62, 3912 (1975); (e) P. J. Hay and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.435064 67, 2290 (1977).
6. (a) K. -H. Thunemann, S. D. Peyerimhoff, and R. J. Buenker, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(78)90181-9 70, 432 (1978); (b) A. Banichevich, S. D. Peyerimhoff, and F. Grein, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(90)85293-L 173, 1 (1990); (c) A. Banichevich, S. D. Peyerimhoff, J. A. Beswick, and O. Atabek, J. Chem. Phys. 0021-9606 10.1063/1.462597 96, 6580 (1992); (d) A. Banichevich, S. D. Peyerimhoff, and F. Grein, Chem. Lett. 195, 459 (1992) 0366-7022; (e) A. Banichevich and S. D. Peyerimhoff, Chem. Phys. Lett. 0009-2614 10.1016/0301-0104(93)80054-D 174, 93 (1993); (f) A. Banichevich and S. D. Peyerimhoff, Chem. Phys. 0301-0104 10.1016/0301-0104(93)85059-H 178, 155 (1993).
7. (a) C. W. Wilson, Jr. and D. G. Hopper, J. Chem. Phys. 0021-9606 10.1063/1.440815 74, 595 (1981); (b) W. D. Laidig and H. F. Schaefer III, J. Chem. Phys. 0021-9606 10.1063/1.441494 74, 3411 (1981); (c) M. Braunstein, P. J. Hay, R. L. Martin, and R. T. Pack, J. Chem. Phys. 0021-9606 10.1063/1.461302 95, 8239 (1991); (d) M. Braunstein and R. T. Pack, J. Chem. Phys. 0021-9606 10.1063/1.462632 96, 6378 (1992); (e) P. Borowski, M. Fulscher, P. -Å. Malmqvist, and B. O. Roos, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95) 00302-K 237, 195 (1995); (f) T. Müller, S. S. Xantheas, H. Dachsel, R. J. Harrison, J. Nieplocha, R. Shepard, G. S. Kedziora, and H. Lischka, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00798-2 293, 72 (1998); (g) D. Xie, H. Guo, and K. A. Peterson, J. Chem. Phys. 0021-9606 10.1063/1.481442 112, 8378 (2000); (h) D. Xie, H. Guo, and K. A. Peterson, J. Chem. Phys. 0021-9606 10.1063/1.1417502 115, 10404 (2001); (i) O. Hino, T. Kinoshita, G. K.-L. Chan, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2180775 124, 114311 (2006).
8. S. Yu. Grebenshchikov, Z. -W. Qu, H. Zhu, and R. Schinke, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b701020f 9, 2044 (2007), and references therein.
9. R. J. Blint and M. D. Newton, J. Chem. Phys. 0021-9606 10.1063/1.1680001 59, 6220 (1973).
10. S. M. Adler-Golden, S. R. Langhoff, C. W. Bauschlicher, Jr., and G. D. Carney, J. Chem. Phys. 0021-9606 10.1063/1.449818 83, 255 (1985).
11. J. F. Stanton, R. J. Bartlett, D. H. Magers, and W. N. Lipscomb, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(89)85145-0 163, 333 (1989).
12. C. Meredith, G. E. Quelch, and H. F. Schaefer III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00004a019 113, 1186 (1991).
13. D. W. Arnold, C. Xu, E. H. Kim, and D. M. Neumark, J. Chem. Phys. 0021-9606 10.1063/1.467745 101, 912 (1994).
14. C. Woywod, M. Stergle, W. Domcke, H. Flöthmann, and R. Schinke, J. Chem. Phys. 0021-9606 10.1063/1.474969 107, 7282 (1997).
15. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
16. MOLPRO, a package of ab initio programs written by H. -J. Werner, P. J. Knowles, R. Lindh
17. A. J. Bouvier, D. Inard, V. Veyret, B. Bussery, R. Bacis, C. Churassy, J. Brion, J. Malicet, and R. H. Judge, J. Mol. Spectrosc. 0022-2852 10.1006/jmsp.1998.7578 190, 189 (1998).
18. J. Günther, S. M. Anderson, G. Hilpert, and K. Mauersberger, J. Chem. Phys. 0021-9606 10.1063/1.475933 108, 5449 (1998).
19. (a) S. M. Anderson, J. Maeder, and K. Mauersberger, J. Chem. Phys. 0021-9606 10.1063/1.460313 94, 6351 (1991); (b) S. M. Anderson and K. Mauersberger, J. Geophys. Res. 0148-0227 10.1029/94JD03003 100, 3033 (1995).
20. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, 1 (1985). 0047-2689
21. A. Barbe, C. Secroun, and P. Jouve, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(74)90107-6 49, 171 (1974).
22. K. P. Huber and G. Herzberg (data prepared by J. W. Gallagher and R. D. Johnson III) in NIST Chemistry WebBook, NIST Standard Reference Database No. 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2005); http://webbook.nist.gov
23. Yu. Ralchenko, A. E. Kramida, J. Reader, and NIST ASD Team, NIST Atomic Spectra Database, Version 3.1.4. National Institute of Standards and Technology, Gaithersburg, MD, 2008 (http://physics.nist.gov/asd3).
24. See, for instance, N. N. Greenwood and A. Earnshaw, Chemistry of the Elements, 2nd ed. (Butterworth-Heinemann, Washington, DC, 1997); L. F. Fieser and M. Fieser, Advanced Organic Chemistry (Reinhold, New York, 1961).
25. S. Shih, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00431-X 28, 463 (1974).
26. L. B. Harding and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.435076 67, 2377 (1977).
27. T. J. Lee, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(90)85642-P 169, 529 (1990).
28. R. Elliott, R. Compton, R. Levis, and S. Matsika, J. Phys. Chem. A 109, 11304 (2005). 1089-5639
29. Z. -W. Qu, H. Zhu, and R. Schinke, J. Chem. Phys. 0021-9606 10.1063/1.2130709 123, 204324 (2005).
30. S. M. Anderson, J. Morton, and K. Mauersberger, J. Chem. Phys. 0021-9606 10.1063/1.458767 93, 3826 (1990).
31. S. S. Xantheas, G. J. Atchity, S. T. Elbert, and K. Ruedenberg, J. Chem. Phys. 0021-9606 10.1063/1.460140 94, 8054 (1991).
32. S. Yu. Grebenshchikov, R. Schinke, Z. -W. Qu, and H. Zhu, J. Chem. Phys. 0021-9606 10.1063/1.2196881 124, 204313 (2006).
33. S. F. Deppe, U. Wachsmuth, B. Abel, M. Bittererová, S. Y. Grebenshchikov, R. Siebert, and R. Schinke, J. Chem. Phys. 0021-9606 10.1063/1.1778381 121, 5191 (2004).