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- W2067729033 abstract "We have computed the potential energy surfaces (PES) of a chemically bound excited state of the (H2O)2∗ cluster (10.0 eV above the energy of two H2O molecules) and of the corresponding dissociative ground state at a geometry which was predicted by applying the maximum ionicity of excited state (MIES) theory of bonding. These PES confirm the existence of an avoided region which is caused by intramolecular charge transfer and is characteristic of the MIES structures. Three-dimensional PES plots show the overall repulsive nature of the lower state, which breaks into (H2O) + (H2O). Also, by taking a slice of the two surfaces along the fragmentation coordinate for , the two-dimensional MIES feature of an avoided crossing is brought out and connection is made with structure and PES characteristics of certain diatomic molecules where bonding due to charge transfer is recognized from the charged atomic dissociation products. The present results, together with our earlier results on clusters such as (H2)n and XH2 (X = He, Ne, Ar), suggests that the features associated with MIES structures should form part of our description of the electronic structure and intramolecular dynamics of a number of non-reactive closedshell species." @default.
- W2067729033 created "2016-06-24" @default.
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- W2067729033 date "1991-09-01" @default.
- W2067729033 modified "2023-09-26" @default.
- W2067729033 title "The (H2O)2* cluster at a geometry of intramolecular charge transfer" @default.
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- W2067729033 doi "https://doi.org/10.1016/0166-1280(91)89029-z" @default.
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