Diffusion coefficients of electronically excited molecules

The work is devoted to the study of the influence of electronic excitation of molecules on their diffusion coefficients. Based on the electrical properties of several molecules (O2, OH, CO, N2, H2O, and HO2) in various electronic states known from literature and obtained by the authors using quantum chemical calculations, the binary diffusion coef-ficients on the main components of atmospheric air (N2, O2, H2O, and Ar) were estimated over a wide temperature range. It is shown that the diffusion coefficients of electroni-cally excited molecules can differ significantly from the diffusion coefficients of these molecules in the ground electronic state, especially for high excitation energies, as well as in the case of diffusion of a polar molecule in a polar buffer gas.

electronically excited states, polarizability, dipole moment, collisional diameter, diffu-sion coefficient

Volume 22, issue 1, 2021 year

Коэффициенты диффузии электронно-возбужденных молекул

Работа посвящена исследованию влияния электронного возбуждения молекул на их коэффициенты диффузии. На основе известных и полученных авторами методами квантовой химии электрических свойств ряда молекул (O2, OH, CO, N2, H2O и HO2) в различных электронных состояниях рассчитаны бинарные коэффициенты диффу-зии на основных компонентах атмосферного воздуха (N2, O2, H2O и Ar) в широком диапазоне температур. Показано, что коэффициенты диффузии электронно-возбужденных молекул могут существенно отличаться от коэффициентов диффу-зии этих молекул в основном электронном состоянии, особенно для больших энер-гий возбуждения, а также в случае диффузии полярной молекулы в полярном бу-ферном газе.

электронно-возбужденные состояния, поляризуемость, дипольный момент, столк-новительный диаметр, коэффициент диффузии

Volume 22, issue 1, 2021 year

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