Quantum chemical analysis and visualization of plasma assisted direct massconversions from methane into methanol

An ab initio molecular orbital method is applied to the quantum chemistry a nalysis of plasma assisted conversions from methane into methanol, Two key successive reactions consisting of CH4 + O --> CH3 + OH and CH3 + OH --> CH 3OH are dealt with here. The molecular structure transfiguration from the r eactant to product via transition states, the dependence of the total energ y of concerned species on the intrinsic reaction coordinates, the reaction rate constants, etc. are calculated using the MCSCF scheme, and their detai led molecular-level mechanisms are discussed and made clear. Additionally, a practical plasma reaction reactor is proposed based on the analytical res ults to obtain better yields with less energy input. The present quantum ch emical approach is found to be a powerful tool to understand the microscopi c plasma reaction processes. (C) 2001 Elsevier Science Ltd. All rights rese rved.