摘要
使用4种半经验量子力学(QM)方法,AMI、PM3、MNDO和MIND03,同时结合使用分子力学(MM)MM2方法,分别对26种不同类型的氰基化合物进行了红外光谱的计算机模拟。结果显示,将分子力学与半经验量子力学进行联用,可以简便、快速地对氰基的红外振动光谱进行计算机模拟。同时,4种方法体现出不同的平均相对误差,依次为:AM1(6．44%)＜PM3 (6．76%)＜MNDO(6．90%)＜MIND03(7．57%)。比较结果显示,QM/MM联用方法的模拟结果明显优于文献报道。
Four semi-empirical quantum mechanism （QM） methods, AM1, PM3, MNDO and MINDO3, combined with the MM2 molecular mechanism （MM） method, were used to simulate the infrared （IR） spectra for 26 nitriles compounds. The results show that the combination of molecular mechanics and semi-empirical quantum methods could provide simple and quick IR spectra simulation for the CN group. At the same time, the four methods have different average relative errors, which were AM1 （6.44%） 〈 PM3 （6.76%） 〈 MNDO （6.90%） 〈 MINDO3 （7.57%）, respectively. The comparison shows that the results obtained by using combination of two methods QM/MM are better than that reported previously.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第2期182-184,共3页
Computers and Applied Chemistry
