A plausible theoretical model for the hydrated electron

✍ Scribed by S. Ray

• Publisher: Elsevier Science
• Year: 1971
• Tongue: English
• Weight: 363 KB
• Volume: 11
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(71)87006-9

✦ Synopsis

A tetrahedron is aaumed with a Hz0 molecuk at the center and four effcctiw dipoles at ihe corners, reprcscnting the four marest neighbor Hz0 molecules plus accumulating effects on them from the polar mtiium of water.

Ab initio SCF cllcuhtions are carried out for Hz0 and &O-in the system dcsaibal. The electron affiity is found to be rather sensitive to the orientations of the dipoles wirh respect to the radial directions from the axresponding dipoles. For parallel orientations, the electron affinity is found to be mahum and its atcuhted \Z-,LUC of ~.79 CV is comparoblc to the experimental binding energy of 1.73 eV for the hydrated electron.

This Ietter reports a theoretical study on the electron affinity of a Hz0 molecule situated a? the center of a tetrahedron with four effective dipoles at the corners. The water has no long-range order and the Xray diffraction studies suggest its short-range structure: each Hz0 molecule is surrounded by four neighboring Hz0 molecules in near tetrahedral configuration [ 11.