The Journal of Chemical Physics · 2004 · 21 citations · 37 references
Natural SciencesChemistryPhysicsQuantum ChemistryQuantum MechanicsTheoretical ChemistryAb Initio MethodsDensity Functional TheoryHydrogen AtomMolecular CollisionsMolecular Quantum MechanicsPotential Energy SurfacesAb Initio Potential Energy SurfacesEnergy TransferEnergy Transfer In CollisionsInelastic CollisionsInelastic ScatteringMolecule-atom CollisionsVibrational Relaxation
Full-dimensional quantum and classical calculations have been carried out for inelastic (nonreactive) energy transfer in H2+H2 on the ab initio potential energy surface of Boothroyd et al. [J. Chem. Phys. 116, 666 (2002)]. State-to-state cross sections are determined and compared for transitions from H2(0,j(ab))+H2(1,j(cd)). While there is excellent agreement for transitions involving small Deltaj, for larger Deltaj and for vibrational relaxation, significant differences are observed which exhibit no systematic trends. Reasons for this disagreement are discussed.
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