The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis ...The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57, 42.49, 56.90, 47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52, 24.98, 27.28, and 21.10 kcal/mol.展开更多
文摘The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57, 42.49, 56.90, 47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52, 24.98, 27.28, and 21.10 kcal/mol.
