Jane Suzanne Watson, Rachel Elizabeth Jordan, Peymane Adab, Ivo Vlaev, Alexandra Enocson, Sheila Greenfield
Investigating primary healthcare practitioners' barriers and enablers to referral of patients with COPD to pulmonary rehabilitation: a mixed-methods study using the Theoretical Domains Framework
BMJ open
work presents indepth discussion nonequilibrium dissociation o2 molecules colliding atoms combining quasiclassical trajectory calculations master equation dimensionality reduction rovibrationally resolved database elementary collisional processes constructed including nine adiabatic electronic states o3 qct calculations detailed analysis ab initio data set reveals rovibrational level probability dissociating mostly dictated deficit internal energy compared centrifugal barrier assumption rotational equilibrium conventional vibrationalspecific calculations fail characterize dependence based observation new physicsbased grouping strategy application coarsegrained models proposed relying hybrid technique made rovibrationally resolved excitation coupled coarsegrained dissociation new approach compared vibrationalspecific model direct solution rovibrational statetostate master equation simulations performed zerodimensional isothermal isochoric chemical reactor wide range temperatures 150020000 k study shows main contribution model inadequacy vibrationalspecific approaches originates incapability characterizing dissociation rather energy transfers even constructed twenty groups new reducedorder model outperforms vibrationalspecific one predicting qois related dissociation kinetics highest temperature accuracy mole fraction improved 2000