We present a general formulation of multichannel quantum-defect theory (MQDT) for anisotropic long-range potentials. The theory unifies the treatment of atomic and molecular interactions of all types, and greatly expands the set of interactions that can be treated and understood systematically, including complex interactions involving molecules. In one exemplary manifestation, the theory provides a methodology to make the classification of atomic interactions based on the Periodic Table quantitative, instead of qualitative, and to generalize the Table to include molecular classes. Through the concept of effective potential, the theory further establishes a foundation for new classes of quantum theories for chemistry and for a broad range of quantum systems made of either a few or many atoms and/or molecules.
We present a multichannel quantum-defect theory for slow atomic collisions that takes advantages of the analytic solutions for the long-range potential, and both the energy and the angular-momentum insensitivities of the short-range parameters. The theory provides an accurate and complete account of scattering processes, including shape and Feshbach resonances, in terms of a few parameters such as the singlet and the triplet scattering lengths. As an example, results for $^{23}$Na-$^{23}$Na scattering are presented and compared close-coupling calculations.
The transformation introduced by Giusti-Suzor and Fano and extended by Lecomte and Ueda for the study of resonance structures in the multichannel quantum defect theory (MQDT) is used to reformulate MQDT into the forms having one-to-one correspondence with those in Fano's configuration mixing (CM) theory of resonance for the photofragmentation processes involving one closed and many open channels. The reformulation thus allows MQDT to have the full power of the CM theory, still keeping its own strengths such as the fundamental description of resonance phenomena without an assumption of the pres…
We present a quantum theory of ion-atom interaction that is applicable at energies comparable to or smaller than the atomic hyperfine splitting and takes proper account of the effects of identical nuclei. The theory reveals the subtlety and the complexity of cold ion-atom interactions including the change of threshold behavior due to hyperfine splitting and the existence of a large number, and a variety of scattering resonances between hyperfine thresholds. We show how this complexity is described, efficiently and at a quantitative level, using a multichannel quantum-defect theory that we pres…
Using the reactance matrix approach, we systematically develop new multichannel quantum defect theory models for the singlet and triplet S, P, D and F states of strontium based on improved energy level measurements. The new models reveal additional insights into the character of doubly excited perturber states, and the improved energy level measurements for certain series allow fine structure to be resolved for those series' perturbers. Comparison between the predictions of the new models and those of previous empirical and \emph{ab initio} studies reveals good agreement with most series, howe…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this strongly coupled system, closed-channel poles restrict the range over which the MQDT Y matrix can be interpolated. We present an improved procedure to transform the MQDT reference functions so that the poles are removed from the energy range of interest. Effects due to very long-range spin-dipolar couplings are outside the scope of MQDT, but can be added perturbati…
We present a multichannel quantum-defect theory for magnetic Feshbach resonances in the interaction of two heteronuclear group I atoms. The theory provides a unified and a uniform description of resonances in all partial waves, and enables the characterization of large number of resonances in terms of very few parameters. For the sample system of $^6$Li$^{40}$K, we present descriptions of all resonances in $aa$, $ab$, and $ba$ channels, in partial waves $s$ ($l=0$) through $h$ ($l=5$), and in a magnetic field of 0 through 1000 Gauss. All resonances, including those in nonzero partial waves, ar…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success, and it has proven to be a computationally viable alternative to full-close coupling (CC) calculations when spin, hyperfine and external field effects are included. In this paper, we describe a hybrid approach for molecule-molecule scattering that includes the simplicity of MQDT while treating the short-range interaction explicitly using CC calculations. Thi…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching distance, it is possible to define a matrix that encapsulates the short-range collision dynamics and is only weakly dependent on energy and magnetic field. Once this has been produced, calculations at additional energies and fields can be performed at a computational cost that is proportional to the number of channels N and not to N^3. MQDT thus provides a promis…
We have developed the general grid method for multi-channel scattering of bosonic atoms inside a harmonic waveguide with transverse anisotropy. This approach is employed to analyze elastic as well as inelastic multi-channel confined scattering. For the elastic scattering, the effects of the range and form of interatomic potential and the waveguide anisotropy on the confinement induced resonance are studied. We have also investigated quantitatively the reactive rate constant in confined atom-atom collisions. It is found that a slight anisotropy to the confining trap considerably enhances the re…
New measurements of high-lying even parity $6sns\, {}^1 \! S_0$ and $6snd\,{}^{3,1}\!D_2$ levels of neutral $^{174}$Yb are presented in this paper. Spectroscopy is performed by a two-step laser excitation from the ground state $4f^{14}6s^2 \, {}^1 \! S_0$, and the Rydberg levels are detected by using the field ionization method. Additional two-photon microwave spectroscopy is used to improve the relative energy accuracy where possible. The spectroscopic measurements are complemented by a multichannel quantum defect theory (MQDT) analysis for the J=0 and the two-coupled J=2 even parity series. …
We develop an analytical model for ultracold atom-ion collisions using the multichannel quantum-defect formalism. The model is based on the analytical solutions of the r^-4 long-range potential and on the application of a frame transformation between asymptotic and molecular bases. This approach allows the description of the atom-ion interaction in the ultracold domain in terms of three parameters only: the singlet and triplet scattering lengths, assumed to be independent of the relative motion angular momentum, and the lead dispersion coefficient of the asymptotic potential. We also introduce…
The Siegert states are approached in framework of Bloch-Lane-Robson formalism for quantum collisions. The Siegert state is not described by a pole of Wigner R- matrix but rather by the equation $1- R_{nn}L_n = 0$, relating R- matrix element $R_{nn}$ to decay channel logarithmic derivative $L_n$. Extension of Siegert state equation to multichannel system results into replacement of channel R- matrix element $R_{nn}$ by its reduced counterpart ${\cal R}_{nn}$. One proves the Siegert state is a pole, $(1 - {\cal R}_{nn} L_{n})^{-1}$, of multichannel collision matrix. The Siegert equation $1 - {\c…
A generalized class of ultra-long-range Rydberg molecules is proposed which consist of a multichannel Rydberg atom whose outermost electron creates a chemical bond with a distant ground state atom. Such multichannel Rydberg molecules exhibit favorable properties for laser excitation, because states exist where the quantum defect varies strongly with the principal quantum number. The resulting occurrence of near degeneracies with states of high orbital angular momentum promotes the admixture of low $l$ into the high $l$ deeply bound `trilobite' molecule states, thereby circumventing the usual d…
The multichannel Na-Cs interactions are characterized by a series of measurements using two atoms in an optical tweezer, along with a multichannel quantum defect theory (MQDT). The triplet and singlet scattering lengths are measured by performing Raman spectroscopy of the Na-Cs motional states and least-bound molecular state in the tweezer. Magnetic Feshbach resonances are observed for only two atoms at fields which agree well with the MQDT. Our methodology, which promotes the idea of an effective theory of interaction, can be a key step towards the understanding and the description of more co…
We extend Multichannel Quantum Defect Theory (MQDT) to ultracold collisions involving high partial wave quantum numbers $L$. This requires a careful standardization of the MQDT reference wave functions at long range to ensure their linear independence. To illustrate the simplicity and accuracy of the resulting theory, we perform a comprehensive calculation of $L\le 2$ Fano-Feshbach resonances in the range 0-1000 G for the scattering of $^{40}$K + $^{87}$Rb in their lowest hyperfine states.
The multichannel quantum defect theory (MQDT) in combination with the frame transformation (FT) approach is applied to model the Fano-Feshbach resonances measured for $^{7}$Li$^{87}$Rb and $^{6}$Li$^{87}$Rb [Marzok {\it et al.} Phys. Rev. A {\bf 79} 012717 (2009)]. The MQDT results show a level of accuracy comparable to that of previous models based on direct, fully numerical solutions of the the coupled channel Schrödinger equations (CC). Here, energy levels deduced from 2-photon photoassociation spectra for $^{7}$Li$^{85}$Rb are assigned by applying the MQDT approach, obtaining the bound sta…
As a physically motivated and computationally simple model for cold atomic and molecular collisions, the multichannel quantum defect theory (MQDT) with frame transformation (FT) formalism provides an analytical treatment of scattering resonances in an arbitrary partial wave between alkali-metal atoms, leading to the experimental observation of $p-$ and $d-$wave resonances. However, the inconsistency of quantum defects for describing scattering resonances shows up when compared with experiments. Here, with two heteronuclear atoms in the ground state of an optical tweezer, the energy dependence …
We presents a fully quantal version of the Langevin model for the total rate of exoergic ion-molecule reactions or inelastic processes. The model, which is derived from a rigorous multichannel quantum-defect formulation of bimolecular processes, agrees with the classical Langevin model at sufficiently high temperatures. It also gives the first analytic description of ion-molecule reactions and inelastic processes in the ultracold regime where the quantum nature of the relative motion between the reactants becomes important.
We study the proton-hydrogen collision in the energy range from 0 to 5 K where the hyperfine structure of the hydrogen atom is important. The proper multichannel treatment of the hyperfine structure is found to be crucial at cold temperatures compared to the elastic approximation used for higher temperatures. Both elastic and hyperfine-changing inelastic processes are investigated using the newly developed multichannel quantum-defect theory (MQDT) as well as the traditional coupled-channel numerical method. Cross section results from the two methods coincide well throughout the energy range. T…
Starting from a multichannel quantum-defect theory, we derive analytic descriptions of a magnetic Feshbach resonance in an arbitrary partial wave $l$, and the atomic interactions around it. An analytic formula, applicable to both broad and narrow resonances of arbitrary $l$, is presented for ultracold atomic scattering around a Feshbach resonance. Other related issues addressed include (a) the parametrization of a magnetic Feshbach resonance of arbitrary $l$, (b) rigorous definitions of "broad" and "narrow" resonances of arbitrary $l$ and their different scattering characteristics, and (c) the…
The prospects of sympathetic cooling of polar molecules with magnetically co-trapped alkali-metal atoms are generally considered poor due to strongly anisotropic atom-molecule interactions leading to large spin relaxation rates. Using rigorous quantum scattering calculations based on ab initio interaction potentials, we show that inelastic spin relaxation in low-temperature collisions of CaH(2Sigma) molecules with Li and Mg atoms occurs at a slow rate despite the strongly anisotropic interactions. This unexpected result, which we rationalize using multichannel quantum defect theory, opens up t…
This chapter summarizes the properties of near-threshold molecular states that can be formed from ultracold atoms. The properties of the states for a single potential are characterized for different partial waves using the concepts of quantum defect theory for a van der Waals potential. Examples are given for various isotopes of the Yb_2 molecule. Magnetically tunable Feshbach resonances or photoassociation resonances are characterized by the multichannel version of the theory. Examples of the latter are given for the KRb molecule.
We investigate collisions of polar molecules in quasi-2D traps in the presence of an external electric field perpendicular to the collision plane. We use the quantum-defect model characterized by two dimensionless parameters: $y$ and $s$. The first of them is related to the probability of the reaction at short distances, whereas the latter one defines the wave function phase at short distances. For $y$ close to unity we obtain universal collision rates determined by the quantum reflection process from the long-range part of the interaction potential that depends only on the van der Waals coeff…
