Adiabatic potential energy surfaces for the five lowest electronic states of the NO3 molecule are discussed.      A very successful (in the sense of making spectroscopic predictions) diabatic molecular Hamiltonian is used for this purpose, with adiabatic surfaces generated by diagonalization of the potential energy matrix.     The Hamiltonian, designed for spectroscopic applications, has been extended somewhat to study a greater domain of coordinate space, and is based on high-level equation-of-motion CCSDT ab initio calculations.

Adiabatic potential energy surfaces for the five lowest electronic states of the NO3 molecule

245th National Meeting (2013)

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