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Physical Review A

Rotational resonances in molecular scattering of ultra-low-energy electrons

W. R. Garrett

Published Feb 1, 1975• 20 citations
Publisher

Abstract

A detailed study is made of the nature of rotational Feshbach resonances in the elastic scattering of extremely-low-energy electrons by diatomic polar molecules. The bound-state properties of an electron in the field of a dipole rotator, determined previously, are used in establishing the resonance behavior of elastic-scattering phase shifts in the energy region below the first rotational excitation threshold. Feshbach resonances of very narrow widths are found in partial-wave scattering channels with total angular momenta greater than zero when the strength of the interaction potentials is somewhat less than that necessary to yield bound states of the same symmetry type, and very much less than those necessary to yield a "bound state" of the projected Hamiltonian $\mathrm{QHQ}$. The latter implies a non-negligible value of the resonance energy shift for polar molecules.

DOI
10.1103/physreva.11.509

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Physical Review A•Sep 1, 1975•91 citations
A detailed study is made of the nature of rotational Feshbach resonances in the elastic scattering of extremely-low-energy electrons by diatomic polar molecules. The bound-state properties of an electron in the field of a dipole rotator, determined previously, are used in establishing the resonance behavior of elastic-scattering phase shifts in the energy region below the first rotational excitation threshold. Feshbach resonances of very narrow widths are found in partial-wave scattering channels with total angular momenta greater than zero when the strength of the interaction potentials is somewhat less than that necessary to yield bound states of the same symmetry type, and very much less than those necessary to yield a "bound state" of the projected Hamiltonian QHQ\mathrm{QHQ}QHQ. The latter implies a non-negligible value of the resonance energy shift for polar molecules.
We have generalized the BOUND and MOLSCAT packages to allow calculations in basis sets where the monomer Hamiltonians are off diagonal and used this capability to carry out bound-state and scattering calculations on $^{3}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$ and $^{4}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$ as a function of magnetic field. Following the bound-state energies to the point where they cross thresholds gives very precise predictions of the magnetic fields at which zero-energy Feshbach resonances occur. We have used this to locate and characterize two very narrow Feshbach resonances in $^{3}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$. Such resonances can be used to tune elastic and inelastic collision cross sections, and sweeping the magnetic field across them will allow a form of quantum control in which separated atoms and molecules are associated to form complexes. For the first resonance, where only elastic scattering is possible, the scattering length shows a pole as a function of magnetic field and there is a very large peak in the elastic cross section. For the second resonance, however, inelastic scattering is also possible. In this case the pole in the scattering length is dramatically suppressed and the cross sections show relatively small peaks. The peak suppression is expected to be even larger in systems with stronger inelasticity. The results suggest that calculations on ultracold molecular inelastic collisions may be much less sensitive to details of the potential energy surface than has been believed.
In a joint experimental and theoretical effort, we carried out a detailed study of electron scattering from Kr atoms in the energy range of the low-lying Feshbach resonances. Absolute angle-differential cross sections for elastic electron scattering were measured over the energy range 9.3–10.3 eV with an energy width of about 13 meV at scattering angles between 10° and 180°. Using several sets of elastic scattering phase shifts, a detailed analysis of the sharp resonance was carried out, resulting in a resonance width of Γ 3/2 = 3.6(2) meV. By direct comparison with the position of the resonance, the energy for the resonance was determined as E 3/2 = 9.489(3) eV. A Fano-type fit of the higher lying resonance yielded the resonance parameters Γ 1/2 = 33(5) meV and E 1/2 = 10.126(4) eV. In order to obtain additional insights, B -spline R -matrix calculations were performed for both the elastic and the inelastic cross sections above the threshold for excitation. They provide the total and angle-differential cross sections for excitation of long-lived and short-lived levels of the configuration in Kr and branching ratios for the decay of the resonance into the three available exit channels. The results are compared with selected experimental data.
It is theoretically predicted that an isolated narrow resonance in the elastic scattering of electrons by alkali-metal atoms (M) gives rise to a single maximum in the n dependence of the total cross sections of high-Rydberg atoms A** in the highest allowed angular momentum states with M if the resonance width is roughly equal to or larger than the width of a single peak of the electron momentum distribution of the Rydberg states with highest angular momentum, i.e. l=n-1. This can be used to detect the narrow resonance theoretically predicted in e-M elastic scattering at ultra-low energies.
Potassium atoms in selected high-lying np Rydberg states (80 {<=} n {<=} 400) are being used as a tool to examine electron-polar molecule collisions at ultra-low energies ({approximately}80 {mu}eV - 1 meV). This energy regime has not been investigated previously and is of interest because the corresponding electron de Broglie wavelength is large, {approximately}1300 - 330 {Angstrom}, and because the collision time is comparable to the period of molecular rotation. A variety of target molecules has been studied, including simple rotors such as HF, and more complex species such as NH{sub 3}, CH{sub 3}I, CH{sub 2}Br{sub 2} and C{sub 6}H{sub 5}NO{sub 2}. These targets encompass a range of dipole moments and rotational behavior, but analysis of the data shows that in each case the cross section {sigma}({epsilon}) for rotationally-inelastic electron-polar molecule scattering varies approximately as 1/{epsilon} where {epsilon} is the electron energy. Such threshold behavior is not predicted by the Born approximation and possible reasons for this discrepancy will be discussed. In the case of NH{sub 3}, the data show that near-resonant energy transfer associated with transitions between different inversion levels is an important process leading to collisional state changing.
In collisions at ultralow temperatures, molecules will possess Feshbach resonances, foreign to ultracold atoms, whose virtual excited states consist of rotations of the molecules. We estimate the mean spacing and mean widths of these resonant states, exploiting the fact the molecular collisions at low energy display chaotic motion. As examples, we consider the experimentally relevant molecules O2, OH, and PbO. Especially for polar species, the density of s-wave resonant states is quite high, implying potentially disastrous consequences for trapped molecules.
We have investigated the elastic scattering of positronium atoms by hydrogen atoms below the excitation threshold at 5.1 eV, limiting the investigation to the spin-zero (singlet) state of the two electrons. Nonresonant SSS-wave phase shifts have been obtained from normalizable trial functions by extracting the center-of-mass wave function and examining its spatial behavior. An effective-range expansion is fitted to the phase shifts and the previously obtained positronium-hydride bound-state energy to yield a scattering length $a\ensuremath{\cong}5.3{a}_{0}$ compared with Fraser's corrected exchange result, a=7.28a0a=7.28{a}_{0}a=7.28a0​ (a0{a}_{0}a0​ is the Bohr radius). The stabilization method suggests that a resonance occurs at a scattering energy of 4.5 eV, about 0.6 eV below the excitation threshold. Using the complex rotation method, we have obtained evidence confirming the existence of the resonance and an estimate of its width of about 6 \ifmmode\times\else\texttimes\fi{} ${10}^{\ensuremath{-}2}$ eV.