The identification of a solvated electron pair in the gaseous clusters of Na{sup -}(H{sub 2}O){sub n} and Li{sup -}(H{sub 2}O){sub n}
- Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, Hong Kong (China)
By first principles calculations, we explore the possibility that Na{sup -}(H{sub 2}O){sub n} and Li{sup -}(H{sub 2}O){sub n} clusters, which have been measured previously by photoelectron experiments, could serve as gas-phase molecular models for the solvation of two electrons. Such models would capture the electron-electron interaction in a solution environment, which is missed in the well-known anionic water clusters (H{sub 2}O){sub n}{sup -}. Our results show that by n= 10, the two loosely bound s electrons in Li{sup -}(H{sub 2}O){sub n} are indeed detached from lithium, and they could exist in either the singlet (spin-paring) or the triplet (spin-coupling) state. In contrast, the two electrons would prefer to stay on the sodium atom in Na{sup -}(H{sub 2}O){sub n} and on the surface of the cluster. The formation of a solvated electron pair and the variation in solvation structures make these two cluster series interesting subjects for further experimental investigation.
- OSTI ID:
- 22038667
- Journal Information:
- Journal of Chemical Physics, Vol. 135, Issue 6; Other Information: (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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