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Formation of molecular oxygen in ultracold O + OH reaction

Brian K. Kendrick

Published Feb 1, 2024• 0 citations
OpenAlex

Abstract

We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic and reactive cross sections as well as the vibrational and rotational populations of the product O{sub 2} molecules are reported. A J-shifting approximation is used to compute the rate coefficients. At temperatures T = 10--100 mK for which the OH molecules have been cooled and trapped experimentally, the elastic and reactive rate coefficients are of comparable magnitude, while at colder temperatures, T < 1 mK, the formation of molecular oxygen becomes the dominant pathway. The validity of a classical capture model to describe cold collisions of OH and O is also discussed. While very good agreement is found between classical and quantum results at T = 0.3 K, at higher temperatures, the quantum calculations predict a higher rate coefficient than the classical model, in agreement with experimental data for the O + OH reaction. The zero-temperature limiting value of the rate coefficient is predicted to be about 6 x 10{sup -12} cm{sup 3} s{sup 01}, a value comparable to that of barrierless alkali metal atom-dimer systems and about a factor of five larger than that of the tunneling dominated F + H{sub 2} reaction.

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Formation of molecular oxygen in ultracold O+OH collisions

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We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic, and reactive cross sections as well as the vibrational and rotational populations of the product ${\mathrm{O}}_{2}$ molecules are reported. A $J$-shifting approximation is used to compute the rate coefficients. At temperatures $T=10--100\phantom{\rule{0.3em}{0ex}}\mathrm{mK}$ for which the OH molecules have been cooled and trapped experimentally, the elastic and reactive rate coefficients are of comparable magnitude, while at colder temperatures, $T<1\phantom{\rule{0.3em}{0ex}}\mathrm{mK}$, the formation of molecular oxygen becomes the dominant pathway. The validity of a classical capture model to describe cold collisions of OH and O is also discussed. While very good agreement is found between classical and quantum results at $T=0.3\phantom{\rule{0.3em}{0ex}}\mathrm{K}$, at higher temperatures, the quantum calculations predict a larger rate coefficient than the classical model, in agreement with experimental data for the $\mathrm{O}+\mathrm{O}\mathrm{H}$ reaction. The zero-temperature limiting value of the rate coefficient is predicted to be about $6\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}12}\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{3}\phantom{\rule{0.2em}{0ex}}{\text{molecule}}^{\ensuremath{-}1}\phantom{\rule{0.2em}{0ex}}{\mathrm{s}}^{\ensuremath{-}1}$, a value comparable to that of barrierless alkali-metal atom-dimer systems and about a factor of five larger than that of the tunneling dominated $\mathrm{F}+{\mathrm{H}}_{2}$ reaction.

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We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic and reactive cross sections as well as the vibrational and rotational populations of the product O{sub 2} molecules are reported. A J-shifting approximation is used to compute the rate coefficients. At temperatures T = 10--100 mK for which the OH molecules have been cooled and trapped experimentally, the elastic and reactive rate coefficients are of comparable magnitude, while at colder temperatures, T < 1 mK, the formation of molecular oxygen becomes the dominant pathway. The validity of a classical capture model to describe cold collisions of OH and O is also discussed. While very good agreement is found between classical and quantum results at T = 0.3 K, at higher temperatures, the quantum calculations predict a higher rate coefficient than the classical model, in agreement with experimental data for the O + OH reaction. The zero-temperature limiting value of the rate coefficient is predicted to be about 6 x 10{sup -12} cm{sup 3} s{sup 01}, a value comparable to that of barrierless alkali metal atom-dimer systems and about a factor of five larger than that of the tunneling dominated F + H{sub 2} reaction.
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic, and reactive cross sections as well as the vibrational and rotational populations of the product O2{\mathrm{O}}_{2}O2​ molecules are reported. A JJJ-shifting approximation is used to compute the rate coefficients. At temperatures T=10−−100mKT=10--100\phantom{\rule{0.3em}{0ex}}\mathrm{mK}T=10−−100mK for which the OH molecules have been cooled and trapped experimentally, the elastic and reactive rate coefficients are of comparable magnitude, while at colder temperatures, T<1mKT<1\phantom{\rule{0.3em}{0ex}}\mathrm{mK}T<1mK, the formation of molecular oxygen becomes the dominant pathway. The validity of a classical capture model to describe cold collisions of OH and O is also discussed. While very good agreement is found between classical and quantum results at T=0.3KT=0.3\phantom{\rule{0.3em}{0ex}}\mathrm{K}T=0.3K, at higher temperatures, the quantum calculations predict a larger rate coefficient than the classical model, in agreement with experimental data for the O+OH\mathrm{O}+\mathrm{O}\mathrm{H}O+OH reaction. The zero-temperature limiting value of the rate coefficient is predicted to be about $6\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}12}\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{3}\phantom{\rule{0.2em}{0ex}}{\text{molecule}}^{\ensuremath{-}1}\phantom{\rule{0.2em}{0ex}}{\mathrm{s}}^{\ensuremath{-}1}$, a value comparable to that of barrierless alkali-metal atom-dimer systems and about a factor of five larger than that of the tunneling dominated F+H2\mathrm{F}+{\mathrm{H}}_{2}F+H2​ reaction.
Collision cross sections and rate constants between two ground-state oxygen molecules are investigated theoretically at translational energies below $\ensuremath{\sim}1$ K and in zero magnetic field. We present calculations for elastic and spin-changing inelastic collision rates for different isotopic combinations of oxygen atoms as a prelude to understanding their collisional stability in ultracold magnetic traps. A numerical analysis has been made in the framework of a rigid-rotor model that accounts fully for the singlet, triplet, and quintet potential-energy surfaces in this system. The results offer insights into the effectiveness of evaporative cooling and the properties of molecular Bose-Einstein condensates, as well as estimates of collisional lifetimes in magnetic traps. Specifically, 17O2{}^{17}{\mathrm{O}}_{2}17O2​ looks like a good candidate for ultracold studies, while 16O2{}^{16}{\mathrm{O}}_{2}16O2​ is unlikely to survive evaporative cooling. Since 17O2{}^{17}{\mathrm{O}}_{2}17O2​ is representative of a wide class of molecules that are paramagnetic in their ground state we conclude that many molecules can be successfully magnetically trapped at ultralow temperatures.
It has recently become possible to form molecules in ultracold gases of trapped alkali metal atoms. Once formed, the molecules may undergo elastic, inelastic and reactive collisions. Inelastic and reactive collisions are particularly important because they release kinetic energy and eject atoms and molecules from the trap. The theory needed to handle such collisions is presented and recent quantum dynamics calculations on ultracold atom–diatom collisions of spin-polarized Li + Li2, Na + Na2 and K + K2 are described. All these systems have potential energy surfaces on which barrierless atom exchange reactions can occur, and both inelastic and reactive rates are very fast (typically k inel > 10-10 cm3 s−1 in the Wigner regime).
It is argued that collision dynamics of atoms and molecules at ultracold temperatures (below 1 mK) are not readily predictable from knowledge of collision dynamics above 100 K. In the case of elastic collisions, it is well known that the collision cross section is constant as T → 0 K but mass and symmetry effects are dramatic. The cases of inelastic and reactive collisions are less studied, but a T–1/2 dependence of the cross section as T → 0 K is expected. It seems that extrapolations of high-temperature inelastic and reactive behavior normally greatly underestimate ultracold-temperature rates. The prospects for experimental observation of ultracold collision dynamics are rapidly improving.Key words: ultracold molecules, collisions, reactions, hydrogen, scattering length.
The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine states. Our quantum-mechanical calculations of this process reveal that quenching is efficient due to anomalous molecular dynamics in the vicinity of the conical intersection at collinear geometry. We observe wide scattering resonance features in both elastic and inelastic rate coefficients at collision energies below [Formula: see text]. They are identified as either p- or d-wave shape resonances. We also describe the electronic potentials relevant for these non-reactive collisions, their diabatization procedure, as well as the non-adiabatic coupling between the diabatic potentials near the CIs.