Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation

Cammi Roberto; Rahm Martin; Hoffmann Roald; Ashcroft N. W.

首页> 外文期刊>Journal of chemical theory and computation: JCTC >Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation

【24h】

Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation

机译：压缩原子中的电子配置不同：原子轨道的空间延伸的作用，将电子配置的变化作为一种不等值变换

获取原文

获取原文并翻译 | 示例

获取外文期刊封面封底 >>

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

A quantum chemical model for the study of the electronic structure of compressed atoms lends itself to a perturbation-theoretic analysis. It is shown, both analytically and numerically, that the increase of the electronic energy with increasing compression depends on the electronic configuration, as a result of the variable spatial extent of the atomic orbitals involved. The different destabilization of the electronic states may lead to an isobaric change of the ground-state electronic configuration, and the same first-order model paves the way to a simple thermodynamical interpretation of this process.

机译：压缩原子电子结构研究的量子化学模型将其自身赋予扰动 - 理论分析。在分析和数值上示出了它，即由于所涉及的原子轨道的可变空间程度而增加，电子能量随着电子配置而增加。电子国家的不同稳定化可能导致地面电子配置的同步变化，并且相同的一阶模型铺平了这种过程的简单热力学解释的方式。

著录项

来源
《Journal of chemical theory and computation: JCTC》 |2020年第8期|共10页
作者
Cammi Roberto; Rahm Martin; Hoffmann Roald; Ashcroft N. W.;
展开▼
作者单位

Univ Parma Dept Chem Sci Life Sci &

Environm Sustainabil I-43124 Parma Italy;

Chalmers Univ Technol Dept Chem &

Chem Engn SE-41296 Gothenburg Sweden;

Cornell Univ Dept Chem &

Chem Biol Baker Lab Ithaca NY 14853 USA;

Cornell Univ Lab Atom &

Solid State Phys Ithaca NY 14853 USA;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类化学键的量子力学理论;化学;
关键词

相似文献

外文文献
中文文献
专利

1. Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation [J] . Cammi Roberto, Rahm Martin, Hoffmann Roald, Journal of chemical theory and computation: JCTC . 2020,第8期

机译：压缩原子中的电子配置不同：原子轨道的空间延伸的作用，将电子配置的变化作为一种不等值变换
2. Effects of compressive stress on the electronic states and atomic configurations of the Pt-H_2 defect in silicon [J] . Yoichi Kamiura, Kimihiro Sato, Yoshifumi Yamashita, Materials Science and Engineering. B, Solid-State Materials for Advanced Technology . 2006,第2a3期

机译：压应力对硅中Pt-H_2缺陷电子态和原子构型的影响
3. Optimal configurations for taps of windings and power electronic switches in electronic tap-changers [J] . Faiz J., Siahkolah B. IEE proceedings. Part C, Generation, Transmission, and Distribution . 2002,第5期

机译：电子分接开关中绕组抽头和电力电子开关的最佳配置
4. Analysis of Electronic Properties of Different Configurations of CNTS with Undoped and Doped Atom [C] . Varshali Sharma International Conference on Emerging Technologies: Micro to Nano . 2016

机译：未掺杂和掺杂原子的CNT不同配置的电子性质分析
5. Relativitic spin-orbit configuration interaction study of the electronic spectrum of PbO. [D] . Ramirez, Gerardo A. 2013

机译：PbO电子光谱的相对论自旋轨道结构相互作用研究。
6. Tunable electronic properties of graphene through controlling bonding configurations of doped nitrogen atoms [O] . Jia Zhang, Chao Zhao, Na Liu, -1

机译：通过控制掺杂氮原子的键构型来调节石墨烯的电子性质
7. Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation [O] . Roberto Cammi, Martin Rahm, Roald Hoffmann, 2020

机译：压缩原子中的电子配置不同：从原子轨道的空间延伸到电子配置变化的作用，作为一种不屈变换
8. Study of Configuration Interactions of Atoms of Several Incomplete Electronic Layers. Application and Identification of kappa alpha Satellites in Light Atoms . Etude de Linteraction de Configurations Dans des Atomes a Plusieurs Couches Electroniques Incompletes. Application a Lidentification des Satellites kappa alpha Dans les Atomes Legers [R] . Sureau, A. 1970

机译：几个不完全电子层原子配置相互作用的研究。 Kappa alpha卫星在光原子中的应用与识别。 Etude de Linteraction de Configurations Dans des atomes a plusieurs Couches Electroniques Incompletes。应用Lidentification des satellites kappa alpha Dans les atomes Legers

Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation

摘要

著录项

相似文献

相关主题

期刊订阅