Abstract
By the DFT/B3LYP method the equilibrium structures of oxygen complexes with water are calculated in various geometric conformations with symmetries C 2v and C s . By the MRCI/CASSCF method potential energy surface cross-sections of the 1.3[O2–H2O] complexation reaction are constructed. With taking into account the spin-orbit coupling, the forbidden transition moments a 1Δ g –X 3Σ g −, b 1Σ g +–a 1Δ g , c 1Σ u −–a 1Δ g , A 3Σ u +–X 3Σ g − of the complexes are calculated and changes in their intensities at different geometric configurations of the complex are revealed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
C. Schweitzer and R. Schmidt, Chem. Rev., 103, 1685–1757 (2003).
B. F. Minaev and V. V. Kukueva, J. Chem. Soc., Faraday Trans., 90, No. 11, 1479–1486 (1994).
A. V. Baklanov, A. S. Bogomolov, A. P. Pyryaeva, et al., Phys. Chem. Chem. Phys., 17, 28565–28573 (2015).
A. P. Trushina, V. G. Goldort, S. A. Kochubei, et al., Chem. Phys. Lett., 485, 11–15 (2010).
A. P. Trushina, V. G. Goldort, S. A. Kochubei, et al., J. Phys. Chem. A, 116, No. 25, 6621–6629 (2012).
A. P. Pyryaeva, V. G. Goldort, S. A. Kochubei, et al., Chem. Phys. Lett., 610/611, No. 28, 8–13 (2014).
G. I. Kobzev, A. N. Kazaeva, and Z. Futterkneсht, J. Struct. Chem., 55, No. 1, 8–14 (2014).
G. I. Kobzev, Vestn. Orenb. Gos. Univ., No. 1, 150–156 (2005).
B. F. Minaev and G. I. Kobzev, Spectrochim. Acta, Part A, 59, 3387–3410 (2003).
B. F. Minaev, S. Lunell, and G. I. Kobzev, Int. J. Quant. Chem., 50, 279–292 (1994).
W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133–1138 (1965).
A. A. Granovsky, Firefly version 8.1.G; www http://classic.chem.msu.su/gran/firefly/index.html.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
I. M. Svishchev and R. J. Boyd, J. Phys. Chem. A, 102, No. 37, 7294–7296 (1998).
I. J. Palmer, B. W. Byers, and I. H. Hillier, J. Chem. Phys., 104, No. 9, 3198–3204 (1996).
Y. Kasai1, E. Dupuy, R. Saito, et al., Atmos. Chem. Phys., 11, 8607–8612 (2011).
H. G. Kjaergaard, T. W. Robinson, and D. L. Howard, J. Phys. Chem. A, 107, 10680–10686 (2003).
P. G. Sennikov, S. K. Ignatov, and O. Schrems, ChemPhysChem, 6, 392–412 (2005).
A. Sabu, S. Kondo, N. Miura, et al., Chem. Phys. Lett., 391, 101–105 (2004).
C. Schweitzer and R. Schmidt, J. Chem. Rev., 103, 1685–1757 (2003).
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, vol. 4: Constants of Diatomic Molecules, Van Nostrand, New York (1979).
B. F. Minaev, Chem. Phys., 252, 25–46 (2000).
M. Bregnhoj and P. R. Ogilby, J. Phys. Chem. A, 35, No. 119, 9236–9243 (2015).
B. Coquart and D. A. Ramsay, Can. J. Phys., 64, No. 6, 726–732 (1986).
A. S. Shchepin, S. A. Peshkov, and T. V. Peshkova, Vestn. Orenb. Gos. Univ., No. 3, 92–97 (2016).
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 3, pp. 453-459, March-April, 2017.
Original Russian Text © 2017 A. S. Shchepin, T. V. Peshkova, S. A. Peshkov.
Rights and permissions
About this article
Cite this article
Shchepin, A.S., Peshkova, T.V. & Peshkov, S.A. Induction of radiative forbidden transitions in an oxygen molecule in O2–H2O collision complexes. J Struct Chem 58, 427–432 (2017). https://doi.org/10.1134/S0022476617030015
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0022476617030015