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Toward a realistic density functional theory potential energy surface for the H5+ cluster

机译：朝向H5 +团簇的现实密度泛函理论势能面

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摘要

10 pags. ; 5 figs. ; 5 tabls.

机译：10页。 ; 5个无花果; 5张桌子。

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作者
Barragán, Patricia; Prosmiti, Rita; Roncero, Octavio; Aguado, Alfredo; Villarreal, Pablo; Delgado Barrio, Gerardo;
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年度 2010
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正文语种 eng
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专利

1. Toward a realistic density functional theory potential energy surface for the H_5~+ cluster [J] . Barragán P., Prosmiti R., Roncero O., The Journal of Chemical Physics . 2010,第5期

机译：朝向H_5〜+团簇的逼真的密度泛函理论势能面
2. The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio [J] . Branko S. Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1997,第1a2期

机译：通过密度泛函理论和从头算方法研究了将氧水自由基阳离子转化为过氧化氢自由基阳离子的势能面。混合密度泛函方法的准确度与耦合集群从头算起一样吗
3. Vibrational Fingerprints of Low-Lying PtnP2n (n=1-5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces [J] . Jedidi Abdesslem, Li Rui, Fornasiero Paolo, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第48期

机译：低密度PtnP2n（n = 1-5）团簇结构的振动指纹图基于密度泛函理论势能面的全局优化
4. Potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constraint covariant density functional theories [C] . Bing-Nan Lu, Jie Zhao, En-Guang Zhao, Conference on Nuclear Structure and Related Topics . 2012

机译：来自多维约束协助密度官能理论的椎平方和转移核的潜在能量表面
5. Comparing cluster and slab model geometries from density functional theory calculations of silicon(100)-2x1 surfaces using low-energy electron diffraction. [D] . Dogbe, John K. 2007

机译：从硅（100）-2x1表面使用低能电子衍射的密度泛函理论计算中比较簇和平板模型的几何形状。
6. Block-Localized Density Functional Theory (BLDFT) Diabatic Coupling and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces [O] . Alessandro Cembran, Lingchun Song, Yirong Mo, -1

机译：块局域密度泛函理论（BLDFT）非绝热耦合以及他们在价键理论用于代表反应势能面
7. Vibrational Fingerprints of Low-Lying PtnP2n (n = 1–5) Cluster Structures from Global Optimization Based on Density Functional Theory Potential Energy Surfaces [O] . Jedidi Abdesslem, Li Rui, Fornasiero Paolo, 2015

机译：低密度PtnP2n（n = 1–5）团簇结构的振动指纹图基于密度泛函理论势能面的全局优化

Toward a realistic density functional theory potential energy surface for the H5+ cluster

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