Potential Energy Surfaces of WC_6 Clusters in Different Spin States

C. Z. Hadad; Elizabeth Florez; Gabriel Merino; Jose? Luis Cabellos; Franklin Ferraro; Albeiro Restrepo

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential Energy Surfaces of WC_6 Clusters in Different Spin States

【24h】

Potential Energy Surfaces of WC_6 Clusters in Different Spin States

机译：不同自旋状态下WC_6团簇的势能面

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Stochastic explorations of the structural possibilities of neutral WC_6 clusters in several spin states lead to very rich and complex potential energy surfaces, with geometries quite different from those of pure carbon clusters at the PBE0/def2-TZVP level. The global minimum is predicted to be a triplet-state semicyclic C_6 conformation having every carbon in direct coordination to the W atom. Interaction energies are comparable to those of C_7 clusters, revealing very strong W-C bonding. Our results suggest that C- C interactions in the clusters should be considered as intermediate between single and double bonds.

机译：对几种自旋态中性WC_6团簇的结构可能性进行随机探索会导致非常丰富和复杂的势能面，其几何形状与PBE0 / def2-TZVP级别的纯碳团簇的几何结构完全不同。预测整体最小值是具有每个碳都直接与W原子配位的三重态半环C_6构象。相互作用能与C_7团簇相当，显示出非常强的W-C键。我们的结果表明，簇中的CC相互作用应视为单键和双键之间的中间位。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第31期|共7页
作者
C. Z. Hadad; Elizabeth Florez; Gabriel Merino; Jose? Luis Cabellos; Franklin Ferraro; Albeiro Restrepo;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
Potential; Different; Spin States;

机译：势;不同;自旋状态;

相似文献

外文文献
中文文献
专利

1. Potential Energy Surfaces of WC_6 Clusters in Different Spin States [J] . C. Z. Hadad, Elizabeth Florez, Gabriel Merino, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第31期

机译：不同自旋状态下WC_6团簇的势能面
2. A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps [J] . Michael Hanrath, Anna Engels-Putzka Theoretical chemistry accounts . 2009,第3a4期

机译：N2的势能面的多参考耦合簇研究，包括基态和激发态：自旋投影和波函数重叠
3. A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps [J] . Michael Hanrath, Anna Engels-Putzka Theoretical Chemistry Accounts . 2009,第3a4期

机译：N2 的势能面的多参考耦合簇研究，包括基态和激发态：自旋投影和波函数重叠
4. Dynamics and Potential Energy Surfaces for small to medium size He_n-dihalogen clusters [C] . G. Delgado-Barrio, A. Valdes, D. Lopez-Duran, International Symposium on Frontiers of Fundamental Physics . 2007

机译：小于中等大小的动力学和潜在能量表面
5. Studies of potential energy surfaces of neutral, protonated, negatively charged water clusters. [D] . Choi, Tae Hoon. 2010

机译：研究中性，质子化，带负电荷的水簇的势能面。
6. Systematic and efficient navigating potential energy surface: Data for silver doped gold clusters [O] . Vitaly V. Chaban 2016

机译：系统有效地导航势能面：掺银金簇的数据
7. Spin-polarized Rb 2 interacting with bosonic He atoms: Potential energy surface and quantum structures of small clusters [O] . Rodríguez-Cantano, Rocío, López Durán, David, González-Lezana, Tomás, 2013

机译：自旋极化的Rb 2与硼He原子相互作用：小团簇的势能面和量子结构

Potential Energy Surfaces of WC_6 Clusters in Different Spin States

摘要

著录项

相似文献

相关主题

期刊订阅