- 作者: 儲三陽
- 作者服務機構: Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan, R.O.C.
- 中文摘要: The conversion between carbonic acid and carbon dioxide plus water is of special significance in many biological and geochemical systems. In this work, we give a theoretical comparison study between H2CO3 and H2SO3 for the dissociation reaction in the environment of microsolvation with the size of the water cluster up to three water molecules, H2XO3 + (n-1)H2O XO2 +nH2O n = 1, 2, 3 X=C, S From the calculation of B3LYP/6-31+G**, we conclude that H2SO3 is more unstable than H2CO3 kinetically due to a smaller bond angle change of DOXO. It is also more unstable thermodynamically due to better solvation for the product XO2.
- 英文摘要: --
- 中文關鍵字: Water-assisted dissociation; Microsolvation; Kinetical stability; Thermodynamical stability; Asynchronicity
- 英文關鍵字: Water-assisted dissociation; Microsolvation; Kinetical stability; Thermodynamical stability; Asynchronicity