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• W2057054752 abstract "The possibility of electron binding to H3NBF3 was studied at the coupled cluster level of theory with single, double and non-iterative triple excitations. The neutral complex involves a dative bond that is responsible for a significant polarization of this species and generates a large dipole moment (6.53 D). As a consequence, H3NBF3 supports an electronically stable dipole-bound anionic state whose vertical electron detachment energy was calculated to be 2039 cm−1. In addition, a potential energy surface scan of the (H3NBH3)− indicates (for large separations between NH3 and BF3) the existence of a stable valence anion in which the excess electron is localized on the BF3 monomer. These two anionic states (i.e., dipole- and valence-bound) can co-exist in some regions of the potential energy surface, and the dipole-bound state is more stable at the equilibrium geometry of the complex, while the valence anion is lower in energy at larger monomer–monomer separation." @default.
• W2057054752 created "2016-06-24" @default.
• W2057054752 creator A5004766267 @default.
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• W2057054752 date "2002-09-01" @default.
• W2057054752 modified "2023-10-14" @default.
• W2057054752 title "Dipole-bound anions supported by charge-transfer interaction: valence- and dipole-bound anionic states of H3N→BF3" @default.
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• W2057054752 doi "https://doi.org/10.1016/s0301-0104(02)00730-9" @default.
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