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Physical Review A

Cold collisions of highly rotationally excited CO 2 with He: The prospects for cold chemistry with super-rotors

W. el-Qadi, Robert C. Forrey, Benhui Yang, Phillip C. Stancil, N. Balakrishnan

Published Nov 1, 2011• 12 citations
Publisher

Abstract

Building on recent advances in ultrafast lasers and methods to slow molecules, an experiment is proposed to produce translationally cold CO${}_{2}$ super-rotors ($j\ensuremath{\sim}200$) by combining an optical centrifuge with helium-buffer-gas cooling. Quantum mechanical calculations of the complex scattering length for He-CO${}_{2}$ collisions demonstrate that the efficiency of rotational quenching decreases rapidly with increasing rotational excitation $j$ in the ultracold regime. Extrapolating to helium cryogenic temperatures, rotational quenching is predicted to remain inefficient up to $\ensuremath{\sim}$1 K, allowing for the possible creation of a beam of translationally cold, rotationally hot molecules.

DOI
10.1103/physreva.84.054701

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Building on recent advances in ultrafast lasers and methods to slow molecules, an experiment is proposed to produce translationally cold CO2{}_{2}2​ super-rotors (j\ensuremath∼200j\ensuremath{\sim}200j\ensuremath∼200) by combining an optical centrifuge with helium-buffer-gas cooling. Quantum mechanical calculations of the complex scattering length for He-CO2{}_{2}2​ collisions demonstrate that the efficiency of rotational quenching decreases rapidly with increasing rotational excitation jjj in the ultracold regime. Extrapolating to helium cryogenic temperatures, rotational quenching is predicted to remain inefficient up to \ensuremath∼\ensuremath{\sim}\ensuremath∼1 K, allowing for the possible creation of a beam of translationally cold, rotationally hot molecules.
Cold collisions involving highly rotationally excited diatomic molecules are investigated. As the translational energy is lowered, the total inelastic cross section decreases sharply for specific channels where quasiresonant transitions are no longer energetically allowed. Rate coefficients are given for collisional quenching of rotationally excited H2,D2,T2,{\mathrm{H}}_{2},{\mathrm{D}}_{2},{\mathrm{T}}_{2},H2​,D2​,T2​, and O2{\mathrm{O}}_{2}O2​ at zero temperature. The specific rotational states that are stable against collisional relaxation would be interesting prospects for cooling and trapping. The application of collisional cooling methods together with recently developed schemes for producing rotationally hot molecules may allow high densities of ultracold ``super rotors'' to be achieved.
Cold and ultracold collisions involving rotationally hot oxygen molecules are investigated using quantum-mechanical, coupled-channel, coupled-states, and effective-potential scattering formulations. Quenching rate coefficients are given for initial rotational levels near the dissociation threshold. The stability of the oxygen ``super rotors'' against collisional decay is compared to previous investigations involving hydrogen molecules where the rotational inertia was significantly smaller. In contrast to hydrogen, all possible states of rotationally hot oxygen are quenched very rapidly during a collision with a buffer gas helium atom, and the quenching efficiency is always dominated by pure rotational transitions.
The study of molecular inelastic collision processes at cold and ultracold temperatures is of considerable interest as schemes are currently being developed to efficiently cool and trap neutral polar molecules. In this work, quantum-mechanical scattering calculations are presented for the quenching of rotationally excited CO due to collisions with H, He and H 2 for collision energies between 10 −5 and 10 cm −1 . The calculations were performed using the close-coupling approach and the coupled-states approximation. Cross sections for the quenching of the j = 1–10, 20, 30 and 40 levels of CO are presented and mechanism and trends of energy transfer in these systems are discussed.
The translational and internal level cooling of atoms and molecules in ultracold gases results from a combination of elastic and inelastic collisional processes. While elastic collisions lead to rapid thermalization, exoergic inelastic collisions may lead to heating and trap loss. To date, most collisional studies have targeted low-lying levels of diatomic molecules. Here we investigate inelastic quenching and elastic scattering of rotationally excited linear (H2{}_{2}2​, HD, CO, O2{\mathrm{O}}_{2}O2​, and CO2{}_{2}2​) and nonlinear (H2{}_{2}2​O and NH3{}_{3}3​) molecules in ultracold collisions with He and report the corresponding complex scattering lengths. It has been found that the ratio of the imaginary component $\ensuremath{\beta}$ to the real component $\ensuremath{\alpha}$ of the scattering length generally increases with decreasing rotational constant for linear molecules. With the exception of CO, $\ensuremath{\beta}$ becomes significantly smaller than $\ensuremath{\alpha}$ as the energy gap for rotational transitions increases. In all cases, $\ensuremath{\beta}$ decreases with rotational energy gap for relatively large rotational excitation, allowing for convenient fits to an exponential energy gap formula. Excited rotational levels of H2{\mathrm{H}}_{2}H2​ and HD appear to be collisionally stable due to the very low values of $\ensuremath{\beta}/\ensuremath{\alpha}$. Rotationally excited H2{\mathrm{H}}_{2}H2​O also appears to be a viable candidate for He buffer gas cooling due to relatively small values of $\ensuremath{\beta}$.
Cold and ultracold collisions involving rotationally hot CO\mathrm{CO}CO molecules are investigated using quantum mechanical coupled channel, coupled states, and effective potential scattering formulations. Quenching rate coefficients are given for initial rotational levels near the dissociation threshold. The stability of the CO\mathrm{CO}CO ``super rotors'' against collisional decay is compared to previous investigations involving homonuclear molecules. It is found that quasiresonant transitions provide a significantly stronger contribution to the total relaxation rate than in the comparable case of O2{\mathrm{O}}_{2}O2​. As in the case of H2{\mathrm{H}}_{2}H2​, sharp structures in the distribution of total quenching rate coefficients are found at rotational levels where quasiresonant scattering is not allowed.
Collision cross sections between oxygen molecules and helium atoms are computed at translational energies between 0.1 K and 10.0 K, motivated by the recently demonstrated cooling of molecules by a helium buffer gas. Detailed calculations based on a rigid-rotor model demonstrate the differences among various isotopic combinations of oxygen atoms and also serve to illustrate resonant features unique to cold molecules. Comparisons of elastic versus spin-changing inelastic collision rates suggest that buffer-gas cooling is likely to be a widely applicable tool for producing cold molecular samples.