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- W2036179472 abstract "The inversion potential of the X1A1 electronic ground state of the methyl anion CH3− is investigated at the SCF/single-reference configuration interaction (SCFSR-CI) and at the completeactive-space SCF/multireference CI (CASSCFMR-CI) levels of theory employing large Gaussian basis sets augmented by diffuse functions to represent the weakly bound carbon lone-pair electrons. These calculations, together with the corresponding out-of-plane bending potential of the CH3 radical, demonstrate that the Born-Oppenheimer separation of the electronic and nuclear motions becomes invalid when moving along the inversion potential of CH3− ion by conventional methods, a quasi-diabatic representation of the full-dimensional potential energy hypersurface is evaluated applying standard SCFSR-CI calculations. From the resulting anharmonic potential function the vibration-rotation energies of the CH3− and CD3− isotopic variants are calculated using an improved version of the nonrigid inverter Hamiltonian approximation. Combining the present results with the previously determined vibrational potential function for the methyl radical CH3, the different stabilities of the CH3− and CD3− isotopes against autodetachment are discussed in terms of effective potentials for the inversion motion and the adiabatic electron affinity of CH3 is determined as EA = 0.09 eV close to the experimental value of 0.08 ± 0.03 eV. The photoelectron spectrum of CH3− is calculated within the Franck-Condon approximation in good agreement with the experimental spectrum. Present predictions of the lower inversion-vibration energy levels and the corresponding rotation constants of the CH3− ion are expected to be reliable." @default.
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- W2036179472 date "1991-06-01" @default.
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- W2036179472 title "Inversion-vibration energies of CH3− and adiabatic electron affinity of CH3" @default.
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- W2036179472 doi "https://doi.org/10.1016/0022-2852(91)90076-m" @default.
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