• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO(2)0/+/+2.

作者信息

La Macchia Giovanni, Infante Ivan, Raab Juraj, Gibson John K, Gagliardi Laura

机构信息

Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH-1211, Geneva, Switzerland.

出版信息

Phys Chem Chem Phys. 2008 Dec 28;10(48):7278-83. doi: 10.1039/b810744k. Epub 2008 Nov 3.

DOI:10.1039/b810744k
PMID:19060973
Abstract

The ground and excited states of neutral and cationic PuO and PuO2 have been studied with multiconfigurational quantum chemical methods followed by second order perturbation theory, the CASSCF/CASPT2 method. Scalar relativistic effects and spin-orbit coupling have been included in the treatment. As literature values for the ionization energy of PuO2 are in the wide range of approximately 6.6 eV to approximately 10.1 eV, a central goal of the computations was to resolve these discrepancies; the theoretical results indicate that the ionization energy is near the lower end of this range. The calculated ionization energies for PuO, PuO+ and PuO2+ are in good agreement with the experimental values.

摘要

相似文献

1
A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO(2)0/+/+2.
Phys Chem Chem Phys. 2008 Dec 28;10(48):7278-83. doi: 10.1039/b810744k. Epub 2008 Nov 3.
2
CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.关于薁的基态和激发态的结构、跃迁能及偶极矩的完全活性空间自洽场（CASSCF）和完全活性空间二阶微扰理论（CASPT2）研究
J Chem Phys. 2004 Jan 15;120(3):1245-52. doi: 10.1063/1.1631914.
3
New relativistic ANO basis sets for transition metal atoms.用于过渡金属原子的新型相对论ANO基组。
J Phys Chem A. 2005 Jul 28;109(29):6575-9. doi: 10.1021/jp0581126.
4
Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies.密度泛函方法能否用于开壳层锕系元素分子？与多组态自旋轨道研究的比较。
J Chem Phys. 2004 Sep 15;121(11):5312-21. doi: 10.1063/1.1784412.
5
Ab initio calculations for the Zn 2s and 2p core level binding energies in Zn oxo compounds and ZnO.锌氧化物和氧化锌中锌2s和2p核心能级结合能的从头算计算。
Phys Chem Chem Phys. 2006 Feb 14;8(6):697-706. doi: 10.1039/b512379h. Epub 2005 Nov 23.
6
Quantum chemical modeling of photoadsorption properties of the nitrogen-vacancy point defect in diamond.金刚石中氮空位点缺陷光吸附特性的量子化学建模
J Comput Chem. 2009 Jan 15;30(1):119-31. doi: 10.1002/jcc.21042.
7
Electronic structure of LaF+ and LaF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory.基于冻结核心四分量相对论多组态准简并微扰理论的LaF⁺和LaF的电子结构
J Phys Chem A. 2008 Mar 27;112(12):2683-92. doi: 10.1021/jp7096197. Epub 2008 Mar 1.
8
Exploring the actinide-actinide bond: theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2.探索锕系元素-锕系元素键：Ac2、Th2、Pa2和U2中化学键的理论研究。
J Am Chem Soc. 2006 Dec 27;128(51):17000-6. doi: 10.1021/ja066615z.
9
Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory.基于冻结核心四分量相对论多组态准简并微扰理论的CeF电子结构
J Chem Phys. 2008 Jun 7;128(21):214901. doi: 10.1063/1.2924118.
10
Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies.相对论计算 LiYb 分子的基态和激发态，用于超冷光缔合光谱研究。
J Chem Phys. 2010 Sep 28;133(12):124317. doi: 10.1063/1.3475568.

引用本文的文献

1
Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density.通过电子密度拓扑分析探索钚酰（VI）配合物中的相互作用本质。
Int J Mol Sci. 2016 Apr 11;17(4):414. doi: 10.3390/ijms17040414.