A summary of present situation for study on chemical reaction mechanisms of trace elements during process of coal combustion has been made

status of utilizing quantum chemistry theory in this domain being presented

the microscopic reaction mechanism of mercury with chrorine containing gas during process of coal combustion being studied. The fundamental elements reaction has been determined on the basis of transition state theory in the quantum chemistry

and the resolving process of its kinetic parameters being given. Finally

the key subjects and directions of studying the reaction mechanisms of trace elements by using quantum chemistry have been put forward.