The problem of small negatively ionized water clusters

✍ Scribed by Yulia V. Novakovskaya; Nikolai F. Stepanov

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 222 KB
• Volume: 63
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)63:3<737::aid-qua15>3.0.co;2-1

✦ Synopsis

Structures of the negatively charged water clusters H O with n up to 2 n

6 were optimized at the UHFr4-31 q q G** level without any geometrical restriction.

There was found a chainlike structure for the trimer anion and both chainlike and cyclic geometries for the larger clusters. According to the MP2 energy estimates, all the clusters with n G 3 are more stable than the combinations of separated water molecules and a free electron. The energy of the cycles is lower than that of the chains of the same size. However, the latter species are energetically closer to the neutral oligomers of the same geometry. The energy of vertical detachment of an electron from the chainlike hexamer anion is already about zero. Addition of a diffuse s function centered equidistantly Ž . y between the oxygen atoms proved metastability, in particular, of the cyclic H O 2 4

structure.