Exploring the ground-state singlet potential energy surface for the H_2C=CH_2->H_2C=C+H_2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

B.S.Jursic

首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >Exploring the ground-state singlet potential energy surface for the H_2C=CH_2->H_2C=C+H_2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

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Exploring the ground-state singlet potential energy surface for the H_2C=CH_2->H_2C=C+H_2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

机译：用一，三参数混合密度泛函理论，高斯和完全基础集从头算方法研究H_2C = CH_2-> H_2C = C + H_2反应的基态单重态势能面

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Several pathways for the hydrogen molecule elimination from ehtyleen with the target being to obtain vinylidene were explored at the B3LYP/6-31G(d,p)theory level. It was determined that the most likely pathway in the formation of vinylidene is through 1,1-hydrogen molecule elimination from acetylene. Therefore, an extensive computational study on the 1,1-hydrogen molecule elimination from ethylene was performed with hgihly accurate ab initio and hybrid density functional theory methods. It was demonstrated that B1LYP produces energies that are slightly closer to the CBSQ energies when compared to traditional B3LYP energies. A new and what is believed to be a more accurate activation barrier for the reaction is suggested.

机译：在B3LYP / 6-31G（d，p）理论水平上，探索了从叶绿素中消除氢分子并以获得亚乙烯基为目标的几种途径。已确定亚乙烯基的形成中最可能的途径是通过从乙炔中消除1，1-氢分子。因此，使用非常准确的从头算和混合密度泛函理论方法对乙烯中的1,1-氢分子消除进行了广泛的计算研究。事实证明，与传统的B3LYP能量相比，B1LYP产生的能量稍微接近CBSQ能量。提出了一种新的且被认为是反应更准确的活化障碍。

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |2001年第3期|共9页
作者
B.S.Jursic;
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正文语种 eng
中图分类结构化学;
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B3LYP/6-31G(d; p) theory; hydrogen molecule eliminationavinylidene;

机译：B3LYP / 6-31G（d;p）理论;氢分子消除亚乙烯基;

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1. Exploring the ground-state singlet potential energy surface for the H_2C=CH_2->H_2C=C+H_2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods [J] . B.S.Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2001,第1a3期

机译：用一，三参数混合密度泛函理论，高斯和完全基础集从头算方法研究H_2C = CH_2-> H_2C = C + H_2反应的基态单重态势能面
2. Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen,oxygen and nitrogen atoms [J] . Jursic B.S. Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2000,第1a3期

机译：由一个氢，氧和氮原子构成的分子系统的单基态和三重态势能面的完整基础集和高斯从头开始探索
3. Part II. Gaussian, complete basis set and density functional theory stability evaluation of the singlet states of C_n (n = 1-6): energy differences, HOMO-LUMO band gaps, and aromaticity [J] . A. F. Jalbout, S. Fernandez Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2002,第1a3期

机译：第二部分高斯，完整基集和C_n（n = 1-6）单重态的密度泛函理论稳定性评估：能量差，HOMO-LUMO带隙和芳香性
4. Ab Initio and Density Functional Theory Potential Energy Curves for the Reaction of Atomic Hydrogen With Coronene and Pyrene [C] . Ying Wang, Stephan Irle, Keiji Morokuma International conference on carbon;CARBON 08 . 2008

机译：原子氢与苯并and的反应的从头算和密度泛函理论势能曲线
5. Exploration of basis set issues for calculation of intermolecular interactions and density functional theory calculations of vanadium oxide clusters and their reactions with sulfur dioxide [D] . Jakubikova, Elena 2007

机译：探索钒氧化物簇及其与二氧化硫反应的分子间相互作用计算和密度泛函理论计算的基集问题
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

机译：在6-31 + G ** + LaNL2DZ混合基础加上密度泛函理论方法及有效核势集的评估：对第一行过渡金属配合物的生成热势和电离势预测
7. Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics [O] . Song Y. Z., Caridade P. J. S. B., Varandas A. J. C. 2009

机译：通过缩放外部相关性，与外推法比较以达到完整的基集极限，以及用于反应动力学的基态H2S势能面
8. Comparative Study of Nonlocal Density Functional Theory and ab initio Methods:The Potential Energy Surface of sym-Triazine Reactions [R] . Pai, S. V., Chabalowski, C. F., Rice, B. M. 1996

机译：非局域密度泛函理论与从头算方法的比较研究：sym-三嗪反应的势能面

Exploring the ground-state singlet potential energy surface for the H_2C=CH_2->H_2C=C+H_2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

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