Abstract
In ab initio calculations, we determined the most probable routes of decomposition of the [CF3Cl]+, [CF2Cl2]+, [CFCl3]+, [CCl4]+ molecular ions of freons and [C3H8]+ ions of hydrocarbons formed by collision of neutral molecules with protons with energies of the order of 10 keV. The calculated potential surface sections are compared on a qualitative level with the probability of various ion fragments in experiments on fragmentation. The role of the charge transfer dynamics between the proton and the molecule is discussed.
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References
V. V. Afrosimov, A. A. Basalaev, M. N. Panov, et al., J. Phys. B: At. Mol. Opt. Phys., 36, 1991–2000 (2003).
V. V. Afrosimov, A. A. Basalaev, M. N. Panov, et al., Abstracts of Papers from the 24th Int. Conf. on Photonic, Electronic and Atomic Collisions, F. D. Colavecchia, P. D. Fainstein, J. Fiol, et al. (eds.), Rosario, Argentina (2005).
W. J. Scully, V. Senthil, J. A. Wyer, et al., Phys. Rev., A72, 0300701–0300704 (R) (2005).
A. P. Lopes, M. H. F. Bettega, M. A. P. Lima, et al., J. Phys. B.: At. Mol. Opt. Phys., 37, 997–1012 (2004).
V. V. Afrosimov, A. A. Basalaev, E. A. Berezovskaya, et al., Zh. Tekh. Fiz., 76, issue 12, 16–24 (2006).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem., 14, 1347–1363 (1993).
A. V. Tulub and K. V. Simon, Opt. Spektrosk., 102, 219–226 (2007).
D. R. Lide, Handbook of Chemistry and Physics, CRC Press, Boca Raton, FL (1999/2000).
T. Schlathölter, R. Hoekstra, S. Zamith, et al., Phys. Rev. Lett., 94, No. 23, 3001–3004 (2005).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian-94, Revision D.3, Gaussian, Inc., Pittsburgh, PA (1995).
G. B. Deineka, Int. J. Quant. Chem., 106, 2262–2267 (2006).
L. Sheng, F. Gao, H. Qi, et al., Int. J. Mass Spectr. Ion Proc., 161, 151 (1997).
E. Mayor, A. M. Velasco, and I. Martin, J. Phys. Chem. A, 108, 5699 (2004).
B. Sierra, R. Martinez, C. Redondo, and F. Castaño, Int. J. Mass Spectr., 235, 223 (2004).
A. V. Tulub, A. S. Averianov, and Yu. G. Khait, Opt. Spektrosk., 67, No. 1, 3–6 (1989).
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Translated from Zhurnal Strukturnoi Khimii, Vol. 48, Supplement, pp. S86–S100, 2007.
Original Russian Text Copyright © 2007 by A. V. Tulub and K. V. Simon
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Tulub, A.V., Simon, K.V. Molecular fragmentation on collision with protons for freon and propane molecules. J Struct Chem 48 (Suppl 1), S79–S93 (2007). https://doi.org/10.1007/s10947-007-0151-4
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DOI: https://doi.org/10.1007/s10947-007-0151-4