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首页> 美国政府科技报告 >Collision Induced Transitions between 2pi and 2sigma States of Diatomic Molecules: Quantum Theory and Collisional Propensity Rules
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Collision Induced Transitions between 2pi and 2sigma States of Diatomic Molecules: Quantum Theory and Collisional Propensity Rules

机译：双原子分子2pi和2sigma态之间的碰撞诱导跃迁：量子理论和碰撞倾向规则

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The exact quantum description, free of any dynamical approximation are developed for rotationally inelastic collision induced transitions between 2 pi and 2 sigma electron states of a diatomic molecule. An explicit connection is made between the matrix elements of the electrostatic coupling, described in an asymptotically exact diabatic basis, and the results of an ab initio calculation of the appropriate atom-molecule adiabatic electronic wave functions of A and A symmetry. Analysis of the quantum close-coupled equations demonstrated that the use of Franck Condon approximations in the description of E to E prime energy transfer is unjustified and, furthermore, that in collisions involving homonuclear diatomic molecules the s/a permutation-inversion symmetry of the molecular wave function will be rigorously conserved. The extension of the infinite-order sudden approximation to electronically inelastic 2 pi to 2 sigma processes allows us to predict two new collisional propensity rules: (a) When Delta J = 0 the cross sections will become vanishingly small for transitions which conserve the e/f symmetry index of the molecular wave function. (b) in a high-J Hund's case (b) limit transition from either the F1 or F2 2 pi-state manifolds will populate only one of the sigma-stated sping-doublet levels, consistent with a physical model in which the electronic spin S is a spectator so that the relative orientation of N and S is preserved during the collision.

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