Spin-Orbit Coupling Effects in BrO- and HOBr Photodissociation Reactions
Affiliation:
Cherkasy State Technological University
460, Shevchenka Blvd., 18006 Cherkasy, Ukraine; homenko@uch.net
DOI:
https://doi.org/10.23939/chcht08.02.117
| Attachment | Size |
|---|---|
 full_text.pdf | 242.04 KB |
Abstract:
Potential energy curves of the ground and a few excited states of the BrO- and HOBr along the photodissociation reactions, which correlate with lower dissociation limits are obtained on the base of calculations results by ab initio method. The singlet-triplet nonadiabatic transition with dissociation of the ground Х1+ state to lower limit О(3Р) + Br-(1S) is predicted on the basis of calculations results. The ground singlet Х1+ state of the BrO- has predissociative and metastable character for the upper vibrational levels. It is shown that the singlet-triplet transition to the lower triplet state a3AX1A is responsible for a weak HOBr absorption in the visible region (440–650 nm).
References:
[1] McGrath M. and Rowland F.: J. Phys. Chem., 1996, 100, 4815.
https://doi.org/10.1021/jp9529836
[2] Hanson D. and Ravishankara A.: Geophys. Res. Lett., 1995, 22, 385.
https://doi.org/10.1029/94GL03379
[3] Wayne R.: Atmosph. Environ., 1995, 29, 2675.
https://doi.org/10.1016/1352-2310(95)90286-4
[4] Kim S., Kim Y., Shin C. et al.: J. Chem. Phys., 2002, 17, 9703.
https://doi.org/10.1063/1.1516803
[5] Haal P.: Chem. Phys. Lett., 1991, 176, 287.
https://doi.org/10.1016/0009-2614(91)90032-5
[6] Glukhovtsev M., Pross A. and Radom L.: J. Phys. Chem., 1996, 100, 3498.
https://doi.org/10.1021/jp952561w
[7] Hassanzadeh P. and Irikura K.: J. Phys. Chem. A, 1997, 101, 1580.
https://doi.org/10.1021/jp963011g
[8] Barnes R., Lock M., Coleman J. et al.: J. Phys. Chem., 1996, 100, 453.
https://doi.org/10.1021/jp952445t
[9] Francisco J., Hand M. and Williams I.: J. Phys. Chem., 1996, 100, 9250.
https://doi.org/10.1021/jp9529782
[10] Fan S. and Jacob D.: Nature, 1992, 359, 522.
https://doi.org/10.1038/359522a0
[11] Garcia R. and Solomon S.: J. Geophys. Res., 1994, 99, 12937.
https://doi.org/10.1029/94JD00725
[12] Burkholder J.: J. Geophys. Res., 1993, 98, 2963.
https://doi.org/10.1029/92JD02522
[13] Bauer D., Ingham T., Carl S. et al.: J. Phys. Chem., 1998, 102, 2857.
https://doi.org/10.1021/jp9804300
[14] Minaev B. and Agren H.: J. Mol. Struct. (Theochem), 1999, 492, 53.
https://doi.org/10.1016/S0166-1280(99)00084-6
[15] Khomenko E.: Ukr. Khim. Zh., 2011, 77, 38.
[16] Minaev B., Khomenko E. and Bilan O.: Zh. Struct. Khimii, 2001, 42, 587.
[17] Orlando J. and Burkholder J.: J. Phys. Chem., 1995, 99, 1143.
https://doi.org/10.1021/j100004a013
[18] Ingham T., Bauer D., Landgraf J. et al.: J. Phys. Chem. A, 1998, 102, 3293.
https://doi.org/10.1021/jp980272c
[19] Khomenko O.M.: Lvivski Khimichni Chytannya, Ukraine, Lviv 2011, 51.
[20] Schmidt M., Baldridge K., Boatz J. et al.: J. Comput. Chem., 1993, 14, 1347.
https://doi.org/10.1002/jcc.540141112
[21] Schafer A., Horn H. and Ahlrichs R.: J. Chem. Phys., 1992, 97, 2571.
https://doi.org/10.1063/1.463096
[22] Agren H., Vahtras O. and Minaev B.: Adv. Quant. Chem., 1996, 27, 71.
https://doi.org/10.1016/S0065-3276(08)60251-8
[23] Sadlej A.: Theor. Chim. Acta, 1991, 79, 123.
https://doi.org/10.1007/BF01127101
[24] Gilles M., Polak M. and Lineberger W.: J. Chem. Phys., 1992, 96, 8012.
https://doi.org/10.1063/1.462352
Current Issues
The journal is accepted into Emerging Sources Citation Index (ESCI) - new index in the Web of Science™ Core Collection
The journal is indexed in the international scientometric databases:
