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Ab initio study of water hexamer anions

✍ Scribed by Sik Lee; Sang Joo Lee; Jin Yong Lee; Jongseob Kim; Kwang S. Kim; Ickjin Park; K. Cho; J.D. Joannopoulos

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 435 KB
Volume: 254
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00300-4

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✦ Synopsis

The wet electron -an electron interacting with a small cluster of water molecules -is a simple yet fundamental system for understanding the behavior of electrons in complex molecular systems. A comprehensive post Hartree-Fock ab initio study is performed on the wet electron in various water hexamer clusters including the low-lying energy conformers of the neutral species. The predicted geometries, total energies, photoemission ionization energies, electronic structure and orbital character of the excess electron in ground and excited states are discussed. To understand the behavior of the excess electron in the clusters, the s-orbital-like character of the HOMOs and the p-orbital-like character of the LUMOs are investigated.

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