Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene

Dominik Domin; Benoit Braida; William A. Lester

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Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene

机译：扩散中的呼吸轨道价键方法蒙特卡洛：乙炔的C-H键解离

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This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 ± 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 ± 0.7 kcal/ mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 ± 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 ± 0.5 kcal/mol).

机译：这项研究探索了将呼吸轨道价键（BOVB）试用波函数用于扩散蒙特卡洛（DMC）的用途。该方法适用于乙炔的碳氢键（C-H）键解离能（BDE）的计算。具有BOVB试用波功能的DMC产生的C-H BDE为132.4±0.9 kcal / mol，与建议的132.8±0.7 kcal / mol的实验值非常吻合。将这些值与使用Hartree-Fock轨道（137.5±0.5 kcal / mol）和局部自旋密度（LDA）Kohn-Sham轨道（135.6±0.5 kcal / mol）的单行列式试验波函数获得的DMC结果进行比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第38期|共6页
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Dominik Domin; Benoit Braida; William A. Lester;
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1. Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene [J] . Dominik Domin, Benoit Braida, William A. Lester The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第38期

机译：扩散中的呼吸轨道价键方法蒙特卡洛：乙炔的C-H键解离
2. Fixed-Node Diffusion Quantum Monte Carlo Method on Dissociation Energies and Their Trends for R-X Bonds (R = Me, Et, i-Pr, t-Bu) [J] . Hou Aigiang, Zhou Xiaojun, Wang Ting, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第22期

机译：固定节点扩散量子蒙特卡罗在解离能的方法及其R-X键的趋势（R = ME，ET，I-PR，T-BU）
3. A diffusion monte carlo study of the O-H bond dissociation of phenol [J] . Wang J., Domin D., Austin B., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第36期

机译：苯酚的O-H键离解的扩散蒙特卡洛研究
4. Bond valence analysis of ion transport in reverse Monte Carlo models of mixed alkali glasses [C] . Stefan Adams, Jan Swenson Materials Research Society Symposium . 2003

机译：混合碱玻璃逆转蒙特卡罗模型中离子输送的键合价分析
5. Bond dissociation energies of small biomolecules from quantum mechanical and Monte Carlo calculations. [D] . Block, David Allan. 2001

机译：小生物分子的键解离能来自量子力学和蒙特卡罗计算。
6. Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) [O] . Mariusz P. Mitoraj, Artur Michalak -1

机译：卤素键的理论描述–基于化学价的自然轨道与扩展过渡态方法（ETS-NOCV）的结合
7. Theoretical study of the C-H bond dissociation energy of acetylene [O] . Bauschlicher, Charles W., Jr., Taylor, Peter R., Langhoff, Stephen R. 1990

机译：乙炔C-H键离解能的理论研究

Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene

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