Research Article
New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled and States of CH2
Table 2
Geometries and relative energies of the minima of the two lowest-lying singlet states of CH2. is the equilibrium interatomic distance, and is the equilibrium ∠HCH.
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*Energies are relative to the C()+H2 asymptote. aOur ab initio values using icMRCI(6e, 7o)+Q/AVQZ. bOur ab initio values using icMRCI(8e, 8o)+Q/optACVQZ. cFrom our PESs. dAb initio values using icMRCI(6e, 7o)/AVQZ from [34]. eAb initio values using icMR-ACPF(8e, 7o)/ACVQZ from [55]. fPES values from [27, 29]. gPES values from [30]. hExperimental values from [2]. iExperimental values from [11]. jExperimental values from [56]. |