Accurate quantum calculations on three-body collisions in recombination and collision-induced dissociation. II. The smooth variable discretization enhanced renormalized Numerov propagator

Colavecchia, F. D.; Mrugała, Felicja; Parker, Gregory A.; Pack, Russell T

doi:10.1063/1.1573186

Cited by 35 publications

(46 citation statements)

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“…We have carried out such calculations for Li 3 [35,49] and K 3 [51], using RCCSD(T) calculations as described above for the linear and equilateral geometries. Colavecchia et al [70] have also carried out calculations for Li 3 , using a more complete treatment of the valence electron correlation (full configuration interaction) but without correlating the core electrons.…”

Section: Global Potential Energy Surfacesmentioning

confidence: 99%

Molecular collisions in ultracold atomic gases

Hutson

Soldán

2007

International Reviews in Physical Chemistry

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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-polarised 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 cm 3 s −1 in the Wigner regime).

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Section: Global Potential Energy Surfacesmentioning

confidence: 99%

Molecular collisions in ultracold atomic gases

Hutson

Soldán

2007

International Reviews in Physical Chemistry

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“…[38]. The double continuum should be properly dealt with by the hyperspherical formulation, while for the single continuum parts better performance is expected from the spherical one.…”

Section: Discussionmentioning

confidence: 99%

Insights from the zero-angular-momentum wave in single and double ionization of He by fast electrons

2014

Self Cite

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In a recent contribution our group proposed a perturbative approach to deal with the open problem of double ionization of helium by electron impact. The goal of this work is to delve into the physics of the scattering function, and provide evidence of the nature of the single-ionization channels present in the three-body wave function. We show that the fast oscillating parts of the wave function are indeed the single-ionization channels, which appear coupled with the double continuum ones. We found a particular type of basis set within the Generalized Sturmian method that is better suited to isolate single from double-ionization channels.

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“…2. Function (27a) only weakly depends on h being very close to its limiting form (27b) for all values of h in the interval (18). For these systems ͉z 2 ͉ = 1, so the threshold energies (21) are simply given by the hydrogenic spectrum,…”

Section: ͑23͒mentioning

confidence: 99%

“…In this paper, we restrict our consideration to two particular families of systems, one for each of the two arrangements, whose members differ only by the value of h. Our QM treatment is based on the slow/smooth variable discretization (SVD) method [11]. The SVD suggests a very efficient approach to the numerical solution of the Schrödinger equation for systems with one "classical" degree of freedom, as is confirmed by the growing number of its applications in hyperspherical studies of two- [12] and three- [13] electron atoms, ion-atom collisions [14], three-body Coulomb systems involving exotic particles [15,16], and chemical reactions [17,18]. Because a detailed description of the program used to obtain the QM results has been published recently [19], we only briefly outline its structure in Sec.…”

Section: Introductionmentioning

confidence: 99%

Quantum-mechanical and semiclassical study of the collinear three-body Coulomb problem: Inelastic collisions below the three-body disintegration threshold

Tolstikhin

Namba

2004

Phys. Rev. A

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A quantum-mechanical (QM) and semiclassical (SC) study of inelastic collisions in collinear three-body Coulomb systems below the three-body disintegration threshold is presented. The QM results are obtained by solving the stationary Schrödinger equation in hyperspherical coordinates using the slow/smooth variable discretization method. After appropriate rescaling of the hyperspherical coordinates, an asymptotic parameter 0 ഛ h ഛ 1 that depends only on the masses of particles and has the meaning of an effective Planck's constant for the motion in hyperradius emerges. The SC results are obtained in the leading order approximation of the asymptotic expansion in h. The main attention is paid to investigating how the SC and QM results converge as h → 0. It is shown that the overall agreement for a wide spectrum of systems and processes is surprisingly good even for h ϳ 1. However, because of interference effects the convergence is not monotonic, and the SC results may be grossly in error in the situations where a destructive interference occurs. The analysis of hidden crossings clarifies mechanisms of the nonadiabatic transitions. It is shown that if the oppositely charged particle is located between the two others, the nonadiabatic transitions occur near the top of the potential barrier via the well-known T series of hidden crossings. If it is located on one end of the system, then there is no potential barrier for real values of the angular variable, but there still exists an extremum in the complex plane; the mechanism of nonadiabatic transitions in this case is called the complex T series of hidden crossings.

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Accurate quantum calculations on three-body collisions in recombination and collision-induced dissociation. II. The smooth variable discretization enhanced renormalized Numerov propagator

Abstract: Articles you may be interested inAccurate quantum calculations on three-body collisions in recombination and collision-induced dissociation. I. Converged probabilities for the H + Ne 2 system An accurate semiclassical calculation of collision-induced dissociation

Cited by 35 publications

References 41 publications

Molecular collisions in ultracold atomic gases

Molecular collisions in ultracold atomic gases

Insights from the zero-angular-momentum wave in single and double ionization of He by fast electrons

Quantum-mechanical and semiclassical study of the collinear three-body Coulomb problem: Inelastic collisions below the three-body disintegration threshold

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