Communication: An accurate global potential energy surface for the ground electronic state of ozone

Journal of Chemical Physics

Volumn 139, Issue 20, 2013, Pages

  Dawes, Richard ^a   Lolur, Phalgun ^a   Li, Anyang ^b   Jiang, Bin ^b   Guo, Hua ^b  

^a MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

^b UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION ENERGIES; ELECTROSTATIC MODELING; GLOBAL POTENTIAL ENERGY SURFACES; GROUND ELECTRONIC STATE; MINIMUM ENERGY PATHS; MULTI REFERENCE CONFIGURATION INTERACTIONS; SPIN-ORBIT CORRECTION; STRUCTURAL PARAMETER;

ISOTOPES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REEFS;

OZONE;

EID: 84903362341     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4837175     Document Type: Article

References (43)

1. S. M. Anderson, F. S. Klein, and F. Kaufman, J. Chem. Phys. 83, 1648 (1985). 10.1063/1.449402
2. M. R. Wiegell, N. W. Larsen, T. Pedersen, and H. Egsgaard, Int. J. Chem. Kinet. 29, 745 (1997). 10.1002/(SICI)1097-4601(1997)29:10<745::AID-KIN3>3. 0.CO;2-M
3. P. Fleurat-Lessard, S. Y. Grebenshchikov, R. Schinke, C. Janssen, and D. Krankowsky, J. Chem. Phys. 119, 4700 (2003). 10.1063/1.1595091
4. P. Fleurat-Lessard, S. Y. Grebenshchikov, R. Siebert, R. Schinke, and N. Halberstadt, J. Chem. Phys. 118, 610 (2003). 10.1063/1.1525255
5. S. Y. Lin and H. Guo, J. Phys. Chem. A 110, 5305 (2006). 10.1021/jp0556299
6. Z. Sun, L. Liu, S. Y. Lin, R. Schinke, H. Guo, and D. H. Zhang, Proc. Natl. Acad. Sci. U.S.A. 107, 555 (2010). 10.1073/pnas.0911356107
7. M. H. Thiemens, Science 293, 226 (2001). 10.1126/science.1063648
8. M. H. Thiemens, Annu. Rev. Earth Planet. Sci. 34, 217 (2006). 10.1146/annurev.earth.34.031405.125026
9. K. Mauersberger, D. Krankowsky, C. Janssen, and R. Schinke, Adv. At., Mol., Opt. Phys. 50, 1 (2005). 10.1016/S1049-250X(05)80006-0
10. Y. Q. Gao and R. A. Marcus, Science 293, 259 (2001). 10.1126/science. 1058528
11. R. Siebert, R. Schinke, and M. Bittererova, Phys. Chem. Chem. Phys. 3, 1795 (2001). 10.1039/b102830h
12. R. Siebert, P. Fleurat-Lessard, R. Schinke, M. Bittererova, and S. C. J. Farantos, J. Chem. Phys. 116, 9749 (2002). 10.1063/1.1473664
13. D. Babikov, B. K. Kendrick, R. B. Walker, R. T. Pack, P. Fleurat-Lessard, and R. J. Schinke, J. Chem. Phys. 118, 6298 (2003). 10.1063/1.1557936
14. F. Holka, P. G. Szalay, T. Müller, and Vl. G. Tyuterev, J. Phys. Chem. A 114, 9927 (2010). 10.1021/jp104182q
15. R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011). 10.1063/1.3632055
16. D. Xie, H. Guo, and K. A. Peterson, J. Chem. Phys. 112, 8378 (2000). 10.1063/1.481442
17. T. Shiozaki, G. Knizia, and H.-J. Werner, J. Chem. Phys. 134, 034113 (2011). 10.1063/1.3528720
18. T. Shiozaki and H.-J. Werner, Mol. Phys. 111, 607 (2013). 10.1080/00268976.2013.779393
19. H.-J. Werner, P. J. Knowles, G. Knizia, MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
20. D. Feller, K. A. Peterson, and D. A. Dixon, J. Chem. Phys. 129, 204105 (2008). 10.1063/1.3008061
21. B. Ruscic, private communication of ATcT result based on version 1.110 of the Core (Argonne) Thermochemical Network (17 May, 2010).
22. Y. G. Khait, W. Jiang, and M. R. Hoffmann, Chem. Phys. Lett. 493, 1 (2010). 10.1016/j.cplett.2010.04.060
23. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537
24. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 108, 2511 (1998). 10.1063/1.475634
25. R. Dawes, A. W. Jasper, C. Tao, C. Richmond, C. Mukarakate, S. H. Kable, and S. A. Reid, J. Phys. Chem. Lett. 1, 641 (2010). 10.1021/jz900380a
26. M. P. Deskevich, D. J. Nesbitt, and H.-J. Werner, J. Chem. Phys. 120, 7281 (2004). 10.1063/1.1667468
27. M. Ayouz and D. Babikov, J. Chem. Phys. 138, 164311 (2013). 10.1063/1.4799915
28. V. G. Tyuterev, R. V. Kochanov, S. A. Tashkun, F. Holka, and P. G. Szalay, J. Chem. Phys. 139, 134307 (2013). 10.1063/1.4821638
29. A. Barbe, S. Mikhailenko, E. Starikova, M.-R. DeBacker, V. G. Tyuterev, D. Mondelain, S. Kassi, A. Campargue, C. Janssen, S. Tashkun, R. Kochanov, R. Gamache, and J. Orphal, J. Quant. Spectrosc. Radiat. Transf. 130, 172 (2013). 10.1016/j.jqsrt.2013.06.007
30. L. S. Rothman, I. E. Gordon, Y. Babikov, A. Barbe, D. C. Benner, P. F. Bernath, M. Birk, L. Bizzocchi, V. Boudon, L. R. Brown, J. Quant. Spectrosc. Radiat. Transf. 130, 4 (2013). 10.1016/j.jqsrt.2013.07.002
31. H.-J. Werner, T. B. Adler, G. Knizia, and F. R. Manby, in Recent Progress in Coupled-Cluster Methods, edited by, P. Cársky, J. Paldus, and, J. Pittner, (Springer, 2010).
32. See supplementary material at http://dx.doi.org/10.1063/1.4837175 E-JCPSA6-139-047346 for more details of electronic structure calculations, vibrational levels and QSM and scattering calculations.
33. D. Feller and K. A. Peterson, J. Chem. Phys. 139, 084110 (2013). 10.1063/1.4819125
34. R. Dawes, X.-G. Wang, A. W. Jasper, and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010). 10.1063/1.3494542
35. R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Phys. Chem. A 113, 4709 (2009). 10.1021/jp900409r
36. R. Dawes, D. L. Thompson, A. F. Wagner, and M. Minkoff, J. Chem. Phys. 128, 084107 (2008). 10.1063/1.2831790
37. M. Lepers, B. Bussery-Honvault, and O. Dulieu, J. Chem. Phys. 137, 234305 (2012). 10.1063/1.4770054
38. L. Bytautas, N. Matsunaga, and K. Ruedenberg, J. Chem. Phys. 132, 074307 (2010). 10.1063/1.3298376
39. Vl. G. Tyuterev, S. Tashkun, P. Jensen, and A. Barbe, J. Mol. Spectrosc. 198, 57 (1999). 10.1006/jmsp.1999.7928
40. Vl. G. Tyuterev, S. Tashkun, D. W. Schwenke, P. Jensen, T. Cours, A. Barbe, and M. Jacon, Chem. Phys. Lett. 316, 271 (2000). 10.1016/S0009-2614(99) 01228-2
41. RTR is a package of programs to compute Rovibrational levels and wavefunctions of TRiatomic molecules, X.-G. Wang and T. Carrington, Jr.
42. S. Y. Grebenshchikov, R. Schinke, P. Fleurat-Lessard, and M. Joyeux, J. Chem. Phys. 119, 6512 (2003). 10.1063/1.1603737
43. A. L. Van Wyngarden, K. A. Mar, K. A. Boering, J. J. Lin, Y. T. Lee, S.-Y. Lin, H. Guo, and G. Lendvay, J. Am. Chem. Soc. 129, 2866 (2007). 10.1021/ja0668163