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Diffusion Monte Carlo Study of Bond Dissociation Energies for BH2, B(OH)2, BCl2, and BCl
Hui-ran Li,Xin-lu Cheng,Hong Zhang*
Author NameAffiliationE-mail
Hui-ran Li Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Xin-lu Cheng Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China  
Hong Zhang* Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, ChinaCollege of Physical Science and Technology, Sichuan University, Chengdu 610065, China hongzhang@scu.edu.cn 
Abstract:
On basis of bond dissociation energies (BDEs) for BH2, B(OH)2, BCl2, and BCl, the diffusion Monte Carlo (DMC) method is applied to explore the BDEs of HB-H, HOB-OH, ClB-Cl, and B-Cl. The effect of the choice of orbitals, as well as the backflow transformation, is studied. The Slater-Jastrow DMC algorithm gives BDEs of 359.1±0.12 kJ/mol for HB?H, 410.5±0.50 kJ/mol for HOB-OH, 357.8±1.46 kJ/mol for ClB-Cl, and 504.5±0.96 kJ/mol for B-Cl using B3PW91 orbitals and similar BDEs when B3LYP orbitals are used. DMC with backflow corrections (BF-DMC) gives a HB-H BDE of 369.9±0.12 kJ/mol which is close to one of the available experimental value (375.8 kJ/mol). In the case of HOB-OH BDE, the BF-DMC calculation is 446.0±1.84 kJ/mol that is closer to the experimental BDE. The BF-DMC BDE for ClB-Cl is 343.2±2.34 kJ/mol and the BF-DMC B-Cl BDE is 523.3±0.33 kJ/mol, which are close to the experimental BDEs, 341.9 and 530.0 kJ/mol, respectively.
Key words:  Bond dissociation energy, Diffusion Monte Carlo method, Choice of orbitals, Backflow transformation
FundProject:
用扩散蒙特卡罗方法研究BH2, B(OH)2, BCl2和BCl的键离解能
李会然,程新路,张红*
摘要:
采用扩散蒙特卡罗(DMC)方法计算了BH2, B(OH)2, BCl2和BCl的HB-H和HOB-OH的键离解能, 同时也研究了轨道选择和Backflow变换对DMC计算结果的影响. 在Slater-Jastrow DMC(SJ-DMC)计算方法中,当采用B3PW91轨道时得到的HB-H和HOB-OH键离解能分别是359.1±0.12和98.2±0.12 kJ/mol;用B3LYP SJ-DMC计算键离解能得到了与用B3PW91 SJ-DMC方法类似的结果.通过BF-DMC(即在DMC中引入backflow修正)计算得到的HB?H键离解能为369.6±0.12 kJ/mol,也得到了更加接近实验值的HOB-OH键离解能为446.0±1.84 kJ/mol.由DMC的计算结果可以断定HB?H的键离解能的实验值为375.8 kJ/mol.另外还给出了BCl2和BCl的键离解能的计算结果.
关键词:  键离解能,扩散蒙特卡罗方法,轨道选择,Backflow变换
DOI:10.1088/1674-0068/25/01/65-69
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