Structure and energy of the positively ionized water clusters

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

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 192 KB
• Volume: 61
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)61:6<981::aid-qua10>3.0.co;2-4

✦ Synopsis

Geometry optimization of small H O clusters n F 4 at the UHFr4-31qqG level 2 n indicates that the cations consist of two fragments: the OH radical and the H O q 2 ny1 ny1 ion. The latter can be considered as a thermodynamically stable combination of a q Ž . distorted H O ion and n y 2 H O molecules. The H bond between the fragments 3 2 becomes weaker with increasing cluster size. Extrapolation of the adiabatic ionization Ž . Ž . potentials calculated for the H O oligomers n F 4 at the MP2 level to an infinite 2 n

cluster size provides the value of approximately 8.7 eV, which can be presumably necessary for the ionization of liquid water in a vacuum.