Reactions between cold methyl halide molecules and alkali-metal atoms

Lutz, Jesse J.; Hutson, Jeremy M.

doi:10.1063/1.4834835

Cited by 3 publications

(3 citation statements)

References 96 publications

(119 reference statements)

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“…The sum of these contributions gives C 6,Rb+CaF = 3084 E h a 6 0 . We estimate, by analogy to calculations on methyl fluoride [46], that the well depth for Rb+CaF will be about 2.5 times shallower than for Li+CaF. This sets C 12,Rb+CaF = 1.8 × 10 8 E h a 12 0 .…”

Section: Scattering Calculationsmentioning

confidence: 75%

Modeling sympathetic cooling of molecules by ultracold atoms

et al. 2015

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We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li and CaF-Rb collisions, using model Lennard-Jones potentials adjusted to give typical values for the s-wave scattering length. Together with trajectory calculations, these differential cross sections are used to simulate the cooling of the molecules, the heating of the atoms, and the loss of atoms from the trap. We show that a hard-sphere collision model based on an energy-dependent momentum transport cross section accurately predicts the molecule cooling rate but underestimates the rates of atom heating and loss. Our simulations suggest that Rb is a more effective coolant than Li for ground-state molecules, and that the cooling dynamics are less sensitive to the exact value of the s-wave scattering length when Rb is used. Using realistic experimental parameters, we find that molecules can be sympathetically cooled to 100$\mu$K in about 10s. By applying evaporative cooling to the atoms, the cooling rate can be increased and the final temperature of the molecules can be reduced to 1$\mu$K within 30s.Comment: 16 pages, 14 figures. Minor corrections picked up at proof stag

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Section: Scattering Calculationsmentioning

confidence: 75%

Modeling sympathetic cooling of molecules by ultracold atoms

et al. 2015

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“…The ability to control the final kinetic energy and rotational state is an ideal starting point for collision studies and investigation of cold and ultracold chemistry [7,8]. Finally, the temperature achieved should allow efficient transfer to a microwave [29] or optical trap where molecules can be held in their absolute ground state, a prerequisite for sympathetic [37,38] or evaporative cooling.…”

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confidence: 99%

Optoelectrical Cooling of Polar Molecules to Submillikelvin Temperatures

Prehn¹,

Ibrügger²,

Glöckner³

et al. 2016

Phys. Rev. Lett.

170

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We demonstrate direct cooling of gaseous formaldehyde (H2CO) to the microkelvin regime. Our approach, optoelectrical Sisyphus cooling, provides a simple dissipative cooling method applicable to electrically trapped dipolar molecules. By reducing the temperature by 3 orders of magnitude and increasing the phase-space density by a factor of ∼10(4), we generate an ensemble of 3×10(5) molecules with a temperature of about 420 μK, populating a single rotational state with more than 80% purity.

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“…In situations where degeneracy is commonly encountered (e.g., when crossing transition states, when accessing excited states, or when breaking or forming bonds), CCSD(T) can fail [28], and in these cases one can instead turn to new generations of CC methods, such as the left-eigenstate completely renormalized (CR) CC method [29][30][31][32] called CR-CC(2,3). The CR-CC(2,3) approach provides an accurate description of single-bond-breaking processes [33,34], biradical and magnetic molecules [35,36], and transition states [37,38]. Excited states can be accessed in a straightforward manner using the equation of motion (EOM) CC formalism [39][40][41][42], resulting in the CR-EOMCC(2,3) approximation and its size-intensive variant δ-CR-EOMCC (2,3) [31,[43][44][45][46].…”

Section: Introductionmentioning

confidence: 99%

The Lowest-Energy Isomer of C2Si2H4 Is a Bridged Ring: Reinterpretation of the Spectroscopic Data Based on DFT and Coupled-Cluster Calculations

Lutz

Burggraf

2019

Inorganics

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The lowest-energy isomer of C 2 Si 2 H 4 is determined by high-accuracy ab initio calculations to be the bridged four-membered ring 1,2-didehydro-1,3-disilabicyclo[1.1.0]butane (1), contrary to prior theoretical and experimental studies favoring the three-member ring silylsilacyclopropenylidene (2). These and eight other low-lying minima on the potential energy surface are characterized and ordered by energy using the CCSD(T) method with complete basis set extrapolation, and the resulting benchmark-quality set of relative isomer energies is used to evaluate the performance of several comparatively inexpensive approaches based on many-body perturbation theory and density functional theory (DFT). Double-hybrid DFT methods are found to provide an exceptional balance of accuracy and efficiency for energy-ordering isomers. Free energy profiles are developed to reason the relatively large abundance of isomer 2 observed in previous measurements. Infrared spectra and photolysis reaction mechanisms are modeled for isomers 1 and 2, providing additional insight about previously reported spectra and photoisomerization channels.

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Reactions between cold methyl halide molecules and alkali-metal atoms

Cited by 3 publications

References 96 publications

Modeling sympathetic cooling of molecules by ultracold atoms

Modeling sympathetic cooling of molecules by ultracold atoms

Optoelectrical Cooling of Polar Molecules to Submillikelvin Temperatures

The Lowest-Energy Isomer of C2Si2H4 Is a Bridged Ring: Reinterpretation of the Spectroscopic Data Based on DFT and Coupled-Cluster Calculations

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