Ab initio study of small acetonitrile cluster anions - art. no. 244307

Takayanagi T

首页> 外文期刊>The Journal of Chemical Physics >Ab initio study of small acetonitrile cluster anions - art. no. 244307

【24h】

Ab initio study of small acetonitrile cluster anions - art. no. 244307

机译：小乙腈簇阴离子的从头算研究-艺术。没有。 244307

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

Ab initio electronic structure calculations have been performed for (CH3CN)(2)(-) and (CH3CN)(3)(-) cluster anions using a diffuse basis set. We found both the dipole-bound structures and internal structures, where in the former structure an excess electron is mainly distributed on the surface of the cluster while an excess electron is internally trapped in the latter configuration. The optimized structures found for cluster anions were compared to those for neutral clusters. Potential-energy surfaces were also plotted as a function of appropriate internal coordinates in order to understand the interconversions of the optimized structures of clusters. The relative stabilities of the optimized confirmers have been discussed on the basis of the characteristics of these potential surfaces, relative energies, and electron vertical detachment energies. (c) 2005 American Institute of Physics.

机译：已使用扩散基集对（CH3CN）（2）（-）和（CH3CN）（3）（-）簇阴离子进行了从头算电子结构计算。我们发现偶极束缚结构和内部结构都存在，在前一种结构中，多余的电子主要分布在团簇表面，而在后一种结构中，多余的电子被内部俘获。将簇阴离子的优化结构与中性簇的结构进行了比较。还绘制了势能表面作为适当内部坐标的函数，以了解最佳聚类结构的相互转换。已基于这些势能面，相对能量和电子垂直脱离能的特性讨论了优化确认者的相对稳定性。（c）2005年美国物理研究所。

著录项

来源
《The Journal of Chemical Physics》 |2005年第24期|共1页
作者
Takayanagi T;
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
DENSITY-FUNCTIONAL THEORY; DIPOLE-BOUND ANIONS; WATER DIMER; ASYMMETRIC SOLVATION; ELECTRONIC-STRUCTURE; TETRAMER ANIONS; ATOMS; PHOTOELECTRON; SPECTROSCOPY; COMPLEXES;

机译：密度泛函理论;束缚双阴离子;水二聚体;不对称溶剂化;电子结构;四聚阴离子;原子;光电子;光谱学;络合物;

相似文献

外文文献
中文文献
专利

1. Ab initio study of small acetonitrile cluster anions - art. no. 244307 [J] . Takayanagi T The Journal of Chemical Physics . 2005,第24期

机译：小乙腈簇阴离子的从头算研究-艺术。没有。 244307
2. Electronic structure, bonding nature, and charge transfer in Ba@Si-20 and Si-20 clusters: An ab initio study - art. no. 155403 [J] . Nagano T., Eguchi H., Singh DJ., Physical Review, B. Condensed Matter . 2001,第15期

机译：Ba @ Si-20和Si-20团簇的电子结构，键合性质和电荷转移：从头算研究-艺术。没有。 155403
3. Ab initio absorption spectra of CdSe clusters - art. no. 033311 [J] . Troparevsky MC., Kronik L., Chelikowsky JR. Physical Review, B. Condensed Matter . 2002,第3期

机译：CdSe团簇的从头算吸收光谱-艺术没有。 033311
4. Anions vs. Cations of Pt_(13)H_(24) Cluster Models: Ab Initio Molecular Dynamics Investigation of Electronic Properties and Photocatalytic Activity [C] . Qingguo Meng, Hugo Yao, Dmitri Kilin Symposium on nanotechnology for a sustainable energy economy . 2013

机译：阴离子与PT_（13）H_（24）的群体模型：AB Initio分子动力学调查电子性质和光催化活动
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Does Al4H14— cluster anion exist? High-level ab initio study [O] . Jerzy Moc -1

机译：是否存在Al4H14-团簇阴离子？高级从头算研究
7. Reactivity of Hydrated Hydroxide Anion Clusters with H and Rb: An ab Initio Study [O] . Milaim Kas, Jérôme Loreau, Jacques Liévin, 2019

机译：H和RB水合氢氧化物阴离子簇的反应性：AB Initio研究
8. Ab Initio Studies of Molecular Anions Stabilized in Point-Charge Lattices:Excited Electronic States of OH(-) [R] . Tellinghuisen, J., Ewig, C. S. 1990

机译：点电荷晶格中稳定的分子阴离子的从头算研究：OH的激发电子态（ - ）

Ab initio study of small acetonitrile cluster anions - art. no. 244307

摘要

著录项

相似文献

相关主题

期刊订阅