CAJ | 학술논문

将辛算法应用于准经典轨线理论,模拟了Ba+HF反应在扩展的London-Eyring-Polanyi-Sato (LEPS)势能面上的动力学行为.比较哈密顿体系在RK4-AMH4积分,四阶辛积分,六阶辛积分下的总能量守恒情况,结果表明六阶辛算法能最好地保持反应体系的能量守恒,且用时间最短,能够很好地节省计算资源.得到的六阶辛算法下生成物BaF的振动分布高于以前计算的结果,进一步证明六阶辛算法能最好保持能量守恒的特点.
장신산법응용우준경전궤선이론,모의료Ba+HF반응재확전적London-Eyring-Polanyi-Sato (LEPS)세능면상적동역학행위.비교합밀돈체계재RK4-AMH4적분,사계신적분,륙계신적분하적총능량수항정황,결과표명륙계신산법능최호지보지반응체계적능량수항,차용시간최단,능구흔호지절성계산자원.득도적륙계신산법하생성물BaF적진동분포고우이전계산적결과,진일보증명륙계신산법능최호보지능량수항적특점.
Symplectie integrators are employed in the classical trajectory calculation of the Ba+HF reaction on the extended London-Eyring-Polanyi-Sato(LEPS)potential energy surface(PES).We compare the total energy conservation of the Hamihonian system among the traditional RK4-ADH4 integrator,and the sympleetic integrators at fourth,sixth order.The calculations show that the sixth-order symplectic integrator has been the most suitable method for the quasiclassical trajectory calculation.and it uses the lass computational expense and exhibits better energy conservation.The vibrational population value of the sixth-order symplectic integrator iS little bigger than the value of former calculations.