Reactions between H+3 and rare gas atoms

✍ Scribed by Pavel Hobza; Rudolf Zahradník; David Smith

• Book ID: 103034512
• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 443 KB
• Volume: 208
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87179-7

✦ Synopsis

Quantum chemical calculations have been carried out for the reactions between H: and rare gas atoms X (X=He, Ne, Ar, Kr). These reactions, which lead to protonated rare gas atoms, are all endoergic. This means that protonated rare gas atoms are stronger acids than Hz. The reactions proceed via complexes of tbe Hf .X type. While Hf ,He is hardly stable, HT .Ar and Hf KI are quite stable. Three equivalent minima of H: .X (C, symmetry structure in which X aims at the H atoms in the Hz triangle) are separated by three saddle points (also Cav symmetry; X aims at the middle of the H-H bond). The calculated barrier height is negligible for the He and Ne complexes and amounts to 4.3 and 8. I kcal/mol for the isomerixation of Hz .Ar and Hz Kr, respectively. Satisfactory agreement is found between the c&mated and experimentally derived properties.