An ab initio potential‐energy surface study of several electronic states of NO2
作者： Charles F. Jackels , Ernest R. Davidson
DOI: 10.1063/1.433530
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摘要: The results of ab initio potential‐energy surface calculations are presented for 12 doublet and four quartet states NO2. In several cases Cs as well C2v conformations have been studied. predicted equilibrium the character wavefunctions discussed. Vertical excitation energies given 40 states. electronic spectrum NO2 is discussed, barriers to photodissociation estimated Whether will be strongly Jahn–Teller coupled by a symmetry‐reducing vibrational interaction depends on their potential surfaces wavefunctions. This vibronic in some expected produce non‐C2v conformations.
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