A theoretical study on the structures and stabilities of protonated hydrogen sulphide – hydrogen sulfide clusters

Abstract

SHINICHI YAMABE, TSUTOMU MINATO, MAKINO SAKAMOTO, and KIMIHIKO HIRAO. Can. J. Chem. 63, 2571 (1985). An ab initio MO calculation is made on the H3S+(H2S), cluster ( n = 0-5). For n = 1 , full thermodynamic data are reproduced theoretically, and for n = 1, 2, and 3 the effect of d functions on the structure and energies is investigated. On the basis of the present results, the accuracy of two conflicting experimental data is examined.SHlNICHl YAMABE, TsuTOMU MINATO, MAKINO SAKAMOTO et KIMIHIKO HIRAO. Can.

Solvation processes in steam: Ab initio calculations of ion–solvent structures and clustering equilibria

“…Ab initio calculations of clustering equilibria for the above hydration reactions can provide detailed insight into the nature of proton-hydration in high-temperature, low-density aqueous systems containing a variety of components such as H 2 S, H 3 S + and NH 4 þ . Over the last three decades, numerous quantum chemical studies have been conducted, that have focused on the thermochemistry of stepwise solvation of the hydroniumion (Newton, 1977;Yamabe et al, 1985a;Lee et al, 1990;Lee and Dyke, 1991;Xie et al, 1994;Corongiu et al, 1995;Kochanski et al, 1997;Jiang et al, 2000;Mella and Clary, 2003;Lee et al, 2004;Mella et al, 2005;Pickard et al, 2005b), the ammonium ion (Kassab et al, 1990;Armstrong et al, 1993;Bueker and Uggerud, 1995;Contador et al, 1997;Wang et al, 1998;Jiang et al, 1999;Pickard et al, 2005a;Intharathep et al, 2005) with water as well as on the stability of sulfonium clusters with H 2 S as a solvent (Yamabe et al, 1985b;Ligon and Gäb, 2005).…”