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- W1979162023 abstract "MRD-CI calculations on the first three singlet electronic states of H4 are presented. These calculations show that the trigonal pyramidal geometry, which has been predicted for the energy minimum in the S2 state on the basis of the recently proposed Maximum Ionicity of the Excited State (MIES) model, is lower in energy than the corresponding planar structures. The calculated total energies at the optimum trigonal pyramidal geometry are −2.04606, −2.04603 and −2.04601 Hartree for S0, S1, and S2, respectively. The corresponding energies for the kite structure are −2.14608, −2.04523 and −1.98163 Hartree while for an optimum square geometry the total energies are −2.09866, −2.02452 and −2.01822 Hartree for S0, S1 and S2, respectively." @default.
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- W1979162023 date "1987-01-01" @default.
- W1979162023 modified "2023-10-18" @default.
- W1979162023 title "Potential energy hypersurfaces of H4 in the ground and the first two singlet excited electronic states" @default.
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- W1979162023 doi "https://doi.org/10.1016/0166-1280(87)80042-8" @default.
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