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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
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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.
作者 樊茂翔 程新路 樊超磊
机构地区 四川大学原子与分子物理研究所
出处 《西南民族大学学报（自然科学版）》 CAS 2008年第6期1224-1226,1241,共4页 Journal of Southwest Minzu University(Natural Science Edition)
关键词 键离解能(BDEs) 二硫化合物 变分蒙特卡罗方法(VMC) Sulfur-Sulfur bond dissociation enthalpies disulfide compounds Variational Monte Carlo methods （VMC）
分类号 O56 [理学—原子与分子物理]
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参考文献11

  • 1J R B GOMES, M A V RIBEIRO, DA ASILVAa. Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations [J]. J Phy Chem A 2004, 108 : 11684-11690.
  • 2A K CHANDR, P C NAM, M T NGUYEN, The S-H Bond Dissociation Enthalpies and Acidities of para and Meta Substituted Thiophenols : A Quantum Chemical Study [J]. J Phy Chem A, 2003, 107: 9182-9188.
  • 3J BERKOWITZB, G B ELLISON, D J GUTMAN, Three Methods To Measure RH Bond Energies[J]. J Phy Chem, 1994, 98: 2744-2765.
  • 4F G BORDWELL,W Z LIU Solvent Effects on Homolytic Bond Dissociation Energies of Hydroxylic Acids[J]. J Am Chem Soc, 1996,118:10819-10823.
  • 5L F ZOU, Y FU K SHEN Q X GUO, Sulfur-Sulfur bond dissociation enthalpies: A high-level ab initio study[J]. J Mole Stru: THEO 2007, 807:87-92.
  • 6S. W. BENSON, Thermochemistry and Kinetics of Sulfur-Containing Molecules and Radicals. [J]. Chem. Rev. 1978, 78: 23-35.
  • 7R FOURNIER, A E DEPRISTO ,-Predicted bond energies in peroxicles and disulfides by density functional methods [J]. J Chem Phys, 1992, 96: 1183-1193.
  • 8G A DILABIO, D A PRATT, A D LOFARO, J S WRIGHT, Theoretical Study of X-H Bond Energetics (X=C,N,O,S): Application to Substituent Effects, Gas Phase Acidities, and Redox Potentials[J]. J Phys Chem A, 1999, 103: 1653-1661.
  • 9G A DILABIO, D A PRATT, Density Functional Theory Based Model Calculations for accurate Bond Dissociation Enthalpies. 2. Studies of X-X and X-Y (X,Y=C,N,O,S, Halogen) Bonds [J]. J Phys Chem. A, 2000, 104: 1938-1943.
  • 10J M V DOREN, T M.MILLER, A A VIGGIANO, G3 and density functional theory investigations of the structures and energies of SFnCl (n=0--5) and their anions[J]. The Jour of Chem Phys, 2008, 128: 094310-094318.
西南民族大学学报（自然科学版）
2008年 第6期

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