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New ab initio potential energy surfaces (PESs) for the two lowest-lying singlet 11A′ and 11A′′ electronic states of CH2, coupled by the Renner-Teller (RT) effect and meant for the spectroscopic study, are presented. The surfaces are constructed using a dual-level strategy. The internally contracted multireferenceconfiguration interaction calculations with the Davidson correction, using the aug-cc-pVQZ basis set, areemployed to obtain 3042 points at the lower level. The core and core-valence correlation effects are takeninto account in the ab initio calculations with a modified optimized aug-cc-pCVQZ basis set for the higher-level points. The analytical representations of these PESs, with the inclusion of the nonadiabatic RT terms,are obtained by the nonlinear least-squares fit of the calculated points to three-body expansion. Quantumdynamical calculations are performed on these PESs, and the computed vibronic energy levels for the twosinglet electronic states are in excellent agreement with experiment

advances in physical chemistry

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New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled 11A′ and 1