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- W2487803627 abstract "A detailed quantum chemical study has been carried out at the CCSD(T) level of theory to understand the behavior of water dimer under the influence of external electric fields. The energy values obtained at this level of theory follow the same trend as observed with the DFT and MP2 levels of theory. Our calculations show that water dimer gets stabilized with increase in the strength of electric field. A slight increase in the hydrogen bond distance and relatively larger decrease in the hydrogen bond angle is found with the increase in the strength of electric field. The dipole moment and HOMO-LUMO energy gap increase with the increase in the strength of electric field." @default.
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- W2487803627 date "2013-08-01" @default.
- W2487803627 modified "2023-09-26" @default.
- W2487803627 title "Behavior of water dimer under the influence of external electric fields" @default.
- W2487803627 hasPublicationYear "2013" @default.
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