• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Neutral, Anionic, and Cationic Manganese Dimers through Density Functional Theory
【24h】

Neutral, Anionic, and Cationic Manganese Dimers through Density Functional Theory

机译：密度泛函理论研究中性，阴离子和阳离子锰二聚体

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The manganese dimer is the only first row transition metal dimer that presents an antiferromagnetic (1)Sigma(+)(g) ground state bonded by a van der Waals interaction. The various density functional theory (DFT) investigations devoted to the study of the ground state of this molecule and of its anionic and cationic states, are usually based on the generalized gradient approximation, giving results which contradict the experimental observations. In this work, we describe the overall spectroscopic properties of the neutral, cationic and anionic manganese dimers with DFT, focusing on understanding the effects of the percentage of Hartree-Fock exchange and of the different exchange-correlation functionals, on the relative stability of the various potential energy curves. For each of the three species we classify the ferromagnetic and antiferromagnetic states, studying the vertical detachment energies, the ionization energies and the electron affinities. In this way, we locate a hybrid exchange-correlation functional able to give for all the three species, results comparable with the experimental measurements and with previous accurate multiconfigurational calculations, defining a more accurate density functional theory approach to study larger charged or neutral manganese clusters.
机译：锰二聚体是唯一的第一行过渡金属二聚体，其呈现通过范德华相互作用键合的反铁磁（1）Sigma（+）（g）基态。致力于该分子的基态及其阴离子和阳离子态的各种密度泛函理论（DFT）研究通常基于广义梯度近似，得出的结果与实验结果相矛盾。在这项工作中，我们描述了使用DFT的中性，阳离子和阴离子锰二聚体的整体光谱性质，重点是了解Hartree-Fock交换百分比和不同交换相关功能的影响对DFT相对稳定性的影响。各种势能曲线。对于这三种物质中的每一种，我们都对铁磁性和反铁磁性状态进行了分类，研究了垂直分离能，电离能和电子亲和力。通过这种方式，我们找到了能够为所有这三种物质给出的混合交换相关函数，其结果可与实验测量结果以及先前的精确多构型计算相比较，从而定义了一种更精确的密度泛函理论方法来研究较大的带电或中性锰簇。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号