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• W2076808873 abstract "Abstract Potential energy curves of the ground and low-lying excited states for the dissociation of the Rydberg H 3 O radical into (H 2 O+H) have been calculated using ab initio Hartree–Fock and singly and doubly excited configuration interaction methods with a large basis set. Under the C 2v symmetry constraints, the ground (H 3 O + )( e − ) 3s radical adiabatically correlates to the repulsive state emerging from an antibonding interaction of the [H 2 O( 1 A 1 )+H( 2 S )] asymptote. The ground potential energy barrier of ≃0.12 eV formed by an avoided curve crossing is found at R (OH) ≃1.213 A. The potential energy gap between H 3 O and (H 2 O+H) is ≃0.86 eV." @default.
• W2076808873 created "2016-06-24" @default.
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• W2076808873 date "1999-12-01" @default.
• W2076808873 modified "2023-09-25" @default.
• W2076808873 title "Potential energy curves for the dissociation of the Rydberg H3O radical into (H2O+H)" @default.
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• W2076808873 doi "https://doi.org/10.1016/s0009-2614(99)01217-8" @default.
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