%0 Conference Paper
%F Oral 
%T Adiabatic quantum trajectory capture method for cold and ultra-cold chemical reactions
%+ Laboratoire Univers et Particules de Montpellier (LUPM)
%+ Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM)
%+ Texas Tech University [Lubbock] (TTU)
%A Scribano, Yohann
%A Parlant, Gerard
%A Poirier, Bill
%F Invité
%< sans comité de lecture
%Z LUPM:18-027
%B Quantum and semi-classical trajectories workshop
%C Dresden, Germany
%8 2018-06-12
%D 2018
%Z Physics [physics]/Quantum Physics [quant-ph]
%Z Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus]
%Z Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]
%Z Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]Conference papers
%X While direct reactions with activation barriers are now routinely calculated, reactions going through a longlivedintermediate complex are much more difficult to study[1, 2]. Complex-forming reactions are often barrierlessand are thus relevant to the field of cold and utra-cold chemistry [2]. With decreasing temperature, wave effectsbecome increasingly important and may dominate the collisional behavior at ultralow temperatures. Capture theories(close-coupling expansion with boundary conditions applied in the reactant channel) are often used to studycomplex-forming reactions [3, 4].The Langevin capture model is often used to describe barrierless reactive collisions. At very low temperature,quantum effects may alter this simple capture image and dramatically affect the reaction probability. In this talk,we use the trajectory-ensemble reformulation of quantum mechanics without wavefunctions recently proposed byPoirier and coworkers[5, 6] to compute adiabatic-channel capture probabilities and cross-sections for the reactionLi + CaH(v = 0; j = 0)!LiH + Ca at low and ultra-low temperatures. The captured quantum trajectory takes fullaccount of tunneling and quantum reflection along the radial collision coordinate. Our approach turns out to bevery fast and accurate, down to extremely low temperatures.
%G English
%L hal-01818148
%U https://hal.science/hal-01818148
%~ IN2P3
%~ CNRS
%~ ENSC-MONTPELLIER
%~ ICG
%~ LUPM
%~ INC-CNRS
%~ CHIMIE
%~ UNIV-MONTPELLIER
%~ LUPM_AS
%~ TEST-HALCNRS
%~ UM-2015-2021
%~ TEST2-HALCNRS