用变分蒙特卡罗方法研究FS-SF和ClS-SCl中S-S的键离解能  

The study of Sulfur-Sulfur bond dissociation enthalpies of FS-SF and CLS-SCL on Variational Monte Carlo method

作　　者：樊茂翔[1] 程新路[1] 樊超磊[1] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065

出　　处：《西南民族大学学报（自然科学版）》2008年第6期1224-1226,1241,共4页Journal of Southwest Minzu University(Natural Science Edition)

摘　　要：用变分蒙特卡罗方法(VMC)计算FS-SF和ClS-SCl的S-S键离解能,这两个计算结果和它们各自的精确实验值相比较,有一些小的误差,但是这两个误差与它们分别用CBS-Q、G3、CBS-4M、3B3方法得到的理论值的误差相比已经很小了.通过讨论这两种物质理论值与实验值之间误差的原因,发现在计算FS-SF和ClS-SCl的S-S键离解能(BDEs)方面,VMC比CBS-Q、G3、CBS-4M、G3B3更优越.The Sulfur-Sulfur bond dissociation enthalpies of FS-SF and CLS-SCL are calculated by Variational Monte Carlo（VMC）method. Compared with the available experimental data, there are few deviations. However, the deviations are much smaller than deviations of theoretical values of CBS-Q, G3, CBS-4M, G3B3 methods. The origin for all the deviations between theory and experiment is discussed. The results show that the theoretical values of VMC method are superior to that obtained with CBS-Q, G3, CBS-4M, G3B3 methods.

关 键 词：键离解能(BDEs) 二硫化合物 变分蒙特卡罗方法(VMC) 

分 类 号：O56[理学—原子与分子物理]