Ionic diabatic surfaces

In order to test our methods, we consider a model of two quantum states coupled to a quasiclassical variable, suitable for describing the near resonant electron transfer of an alkali atom such as Na as it approaches a metal surface M at thermal energies. The two asymptotic potential energies correspond to a ground state of neutral components Na + M (state 1) and an excited state for ionic components Na" " + M (state 2), which cross at a short distance. The model consists of two diabatic surfaces and a coupling term given by [21,22]... 

As we assume a vertical transition (Condon approximation), 4 (0) is the ground-state wave packet placed on an excited or ionic diabatic potential energy surface. The autocorrelation function is defined as... 

The chemiluminescence channels, Eq. 4, were found to display an opposite ordering of reactivity from that of the ground state product channel, Eq. 3. The former requires charge transfer to excited ionic surfaces, which can be reached by diabatic traversal through the outermost ionic-covalent crossing [36,41,123]. Because of the multiplicity of excited M+(p)-X2 and M+(d)-X2" ionic surfaces, there are no... 

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