Ms. Alena A. Rodina Profile

Alena A. Rodina

at Institute of Atmospheric Optics V.E. Zuev

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Proceedings Article | 13 December 2018 Paper

CF4 and (H2O)n molecular сomplexes

A. Rodina, R. Valiev, A. Nikitin

Proceedings Volume 10833, 108330C (2018) https://doi.org/10.1117/12.2504338

KEYWORDS: Molecules, Earth's atmosphere, Fluorine, Carbon, Climate change, Computer simulations, Atmospheric optics, Spectroscopy, Aluminum, Semiconductors

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Tetrafluoromethane (CF₄), also known as carbon tetrafluoride is a long lived greenhouse gas (PFC-14), with life time ~ 50000 years. Actually, CF₄ is an anthropogenic trace gas in the atmosphere. The main sources of this gas are high technology processes, such as aluminum production, semiconductor industry, or electrical and electronic engineering. CF₄ has a strong Global Warming potential due to its high lifetime in the Earth atmosphere. However, the tetrafluoride – water reaction is not well studied. CF₄ is considered to be a hydrophobic gas, but we proved that it forms stable molecular complexes with the binding energy exceeding E= 3.5 kcal/mol. Due to this molecular complex, at low temperatures, CF₄ molecules can be found in water or snow. We simulated the (H₂O)_n (n=3,4) and CF₄ molecular clusters using the DFT and MP2 techniques. Some stable configurations with positive frequencies of normal vibrations have been obtained.

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