• 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

基于具有周期性边界条件的投影增强波密度的赫希菲尔德原子精修。

Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.

作者信息

Ruth Paul Niklas, Herbst-Irmer Regine, Stalke Dietmar

机构信息

Institut für Anorganische Chemie, Georg-August-Universität Göttingen, Tammannstraße 4, Göttingen, Lower Saxony 37077, Germany.

出版信息

IUCrJ. 2022 Feb 26;9(Pt 2):286-297. doi: 10.1107/S2052252522001385. eCollection 2022 Mar 1.

DOI:10.1107/S2052252522001385
PMID:35371508
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8895013/
Abstract

Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of an approach using densities derived from projector augmented wave (PAW) densities with three-dimensional periodic boundary conditions for HAR. The results show an improvement over refinements that neglect the crystal environment or treat it classically, while being on a par with non-periodic approximations for treating the solid-state environment quantum mechanically. A suite of functionals were evaluated for this purpose, showing that the SCAN and revSCAN functionals are most suited to these types of calculation.

摘要

赫希菲尔德原子精修（HAR）是一种X射线衍射精修方法，在众多出版物中已表明，该方法得出的氢原子键长与中子衍射得出的值非常接近。本文首次评估了一种利用投影增强波（PAW）密度在三维周期性边界条件下进行HAR的方法。结果表明，与忽略晶体环境或采用经典处理方法的精修相比，该方法有所改进，同时在量子力学处理固态环境方面与非周期性近似相当。为此评估了一系列泛函，结果表明SCAN和revSCAN泛函最适合这类计算。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/8d1f6677d3cd/m-09-00286-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/9643b99accae/m-09-00286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/48e80fb26e91/m-09-00286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/e665e920f409/m-09-00286-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/4deb45844831/m-09-00286-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/9e5e886b4268/m-09-00286-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/62b97ab0e738/m-09-00286-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/e905d9b3ccb7/m-09-00286-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/509d4446f7fd/m-09-00286-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/ca7bb6910086/m-09-00286-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/8d1f6677d3cd/m-09-00286-fig10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/9643b99accae/m-09-00286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/48e80fb26e91/m-09-00286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/e665e920f409/m-09-00286-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/4deb45844831/m-09-00286-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/9e5e886b4268/m-09-00286-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/62b97ab0e738/m-09-00286-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/e905d9b3ccb7/m-09-00286-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/509d4446f7fd/m-09-00286-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/ca7bb6910086/m-09-00286-fig9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f94/8895013/8d1f6677d3cd/m-09-00286-fig10.jpg

相似文献

1
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.基于具有周期性边界条件的投影增强波密度的赫希菲尔德原子精修。
IUCrJ. 2022 Feb 26;9(Pt 2):286-297. doi: 10.1107/S2052252522001385. eCollection 2022 Mar 1.
2
Aspherical atom refinements on X-ray data of diverse structures including disordered and covalent organic framework systems: a time-accuracy trade-off.基于包括无序和共价有机骨架体系在内的多种结构的X射线数据进行非球形原子精修：时间与精度的权衡。
J Appl Crystallogr. 2023 Feb 1;56(Pt 1):116-127. doi: 10.1107/S1600576722010883.
3
Hirshfeld Atom Refinement of Metal-Organic Complexes: Treatment of Hydrogen Atoms Bonded to Transition Metals.金属有机配合物的 Hirshfeld 原子精修：与过渡金属成键的氢原子处理。
J Phys Chem A. 2023 Apr 6;127(13):3020-3035. doi: 10.1021/acs.jpca.2c06998. Epub 2023 Mar 22.
4
Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.用于快速评估非球形原子形状因子的可转移赫希菲尔德原子模型。
IUCrJ. 2024 Mar 1;11(Pt 2):249-259. doi: 10.1107/S2052252524001507.
5
Hirshfeld atom refinement.希夫菲尔德原子精修。
IUCrJ. 2014 Aug 29;1(Pt 5):361-79. doi: 10.1107/S2052252514014845. eCollection 2014 Sep 1.
6
Probing the accuracy and precision of Hirshfeld atom refinement with interfaced with .探究与……接口的 Hirshfeld 原子精修的准确性和精密度。 你提供的原文似乎不完整，“with interfaced with.”后面缺少具体内容。
IUCrJ. 2018 Jan 1;5(Pt 1):32-44. doi: 10.1107/S2052252517015548.
7
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.基于电子衍射数据的六方冰结构的赫希菲尔德原子精修与动力学精修
IUCrJ. 2024 Sep 1;11(Pt 5):730-736. doi: 10.1107/S2052252524006808.
8
Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions.攀登结构精修的雅各布天梯：引入基于定域分子轨道的嵌入法以精确确定氢原子位置的X射线分析
J Phys Chem Lett. 2021 Jan 14;12(1):463-471. doi: 10.1021/acs.jpclett.0c03421. Epub 2020 Dec 28.
9
Hirshfeld atom refinement for modelling strong hydrogen bonds.用于模拟强氢键的赫希菲尔德原子精修
Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443. Epub 2014 Aug 30.
10
TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data.TAAM：一种利用常规X射线衍射数据确定氢原子位置的可靠且用户友好的工具。
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2020 Jun 1;76(Pt 3):296-306. doi: 10.1107/S2052520620002917. Epub 2020 Apr 10.

引用本文的文献

1
Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.晶体结构精修的基准测试：对 Hirshfeld 原子精修的系统研究
Struct Dyn. 2025 Sep 9;12(5):054101. doi: 10.1063/4.0000774. eCollection 2025 Sep.
2
Solid-state calculations for iterative refinement in quantum crystallography using the multipole model.使用多极模型进行量子晶体学迭代精修的固态计算。
IUCrJ. 2025 May 1;12(Pt 3):322-333. doi: 10.1107/S2052252525002040.
3
The use of effective core potentials in Hirshfeld atom refinement: making quantum crystallography faster in .

本文引用的文献

1
: an interface for quantum crystallography.用于量子晶体学的接口。
J Appl Crystallogr. 2021 Apr 16;54(Pt 3):987-995. doi: 10.1107/S1600576721002545. eCollection 2021 Jun 1.
2
The advanced treatment of hydrogen bonding in quantum crystallography.量子晶体学中氢键的先进处理方法。
J Appl Crystallogr. 2021 Apr 16;54(Pt 3):718-729. doi: 10.1107/S1600576721001126. eCollection 2021 Jun 1.
3
Accurate crystal structures and chemical properties from NoSpherA2.来自NoSpherA2的精确晶体结构和化学性质。
在 Hirshfeld 原子精修中有效核势的使用：使量子晶体学在……中更快
J Appl Crystallogr. 2025 Mar 7;58(Pt 2):374-382. doi: 10.1107/S1600576725000901. eCollection 2025 Apr 1.
4
Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography.计算得到的晶体电子密度的代码依赖性。量子晶体学可能的经验教训。
IUCrJ. 2025 May 1;12(Pt 3):295-306. doi: 10.1107/S2052252525001721.
5
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition.通过一种替代的电子密度划分提高赫希菲尔德原子精修的准确性。
IUCrJ. 2025 Jan 1;12(Pt 1):74-87. doi: 10.1107/S2052252524011242.
6
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.基于电子衍射数据的六方冰结构的赫希菲尔德原子精修与动力学精修
IUCrJ. 2024 Sep 1;11(Pt 5):730-736. doi: 10.1107/S2052252524006808.
7
Dynamical refinement with multipolar electron scattering factors.使用多极电子散射因子的动力学精修
IUCrJ. 2024 May 1;11(Pt 3):309-324. doi: 10.1107/S2052252524001763.
8
Transferable Hirshfeld atom model for rapid evaluation of aspherical atomic form factors.用于快速评估非球形原子形状因子的可转移赫希菲尔德原子模型。
IUCrJ. 2024 Mar 1;11(Pt 2):249-259. doi: 10.1107/S2052252524001507.
9
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography.利用动态量子晶体学增强过渡金属氢化物配合物X射线结构中的氢位置。
IUCrJ. 2024 Jan 1;11(Pt 1):45-56. doi: 10.1107/S205225252300951X.
10
Indium α radiation from a MetalJet X-ray source: comparison of the Eiger2 CdTe and Photon III detectors.来自MetalJet X射线源的铟α辐射：Eiger2 CdTe探测器与Photon III探测器的比较。
J Appl Crystallogr. 2023 Sep 5;56(Pt 5):1322-1329. doi: 10.1107/S1600576723007215. eCollection 2023 Oct 1.
Chem Sci. 2020 Nov 9;12(5):1675-1692. doi: 10.1039/d0sc05526c.
4
Towards accurate and precise positions of hydrogen atoms bonded to heavy metal atoms.朝向与重金属原子相连的氢原子的精确位置。
Chem Commun (Camb). 2021 Apr 18;57(30):3652-3655. doi: 10.1039/d0cc07661a. Epub 2021 Mar 26.
5
Climbing Jacob's Ladder of Structural Refinement: Introduction of a Localized Molecular Orbital-Based Embedding for Accurate X-ray Determinations of Hydrogen Atom Positions.攀登结构精修的雅各布天梯：引入基于定域分子轨道的嵌入法以精确确定氢原子位置的X射线分析
J Phys Chem Lett. 2021 Jan 14;12(1):463-471. doi: 10.1021/acs.jpclett.0c03421. Epub 2020 Dec 28.
6
Hirshfeld atom like refinement with alternative electron density partitions.采用交替电子密度划分的类赫希菲尔德原子精修法。
IUCrJ. 2020 Oct 29;7(Pt 6):1199-1215. doi: 10.1107/S2052252520013603. eCollection 2020 Nov 1.
7
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model.关于X射线和中子衍射结果的准确性和精密度与分辨率及电子密度模型的函数关系
IUCrJ. 2020 Aug 25;7(Pt 5):920-933. doi: 10.1107/S2052252520010441. eCollection 2020 Sep 1.
8
Array programming with NumPy.使用 NumPy 进行数组编程。
Nature. 2020 Sep;585(7825):357-362. doi: 10.1038/s41586-020-2649-2. Epub 2020 Sep 16.
9
Recent developments in the PySCF program package.PySCF 程序包的最新进展。
J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074.
10
Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.快速准确的量子晶体学：从小分子到大分子，从轻元素到重元素。
J Phys Chem Lett. 2019 Nov 21;10(22):6973-6982. doi: 10.1021/acs.jpclett.9b02646. Epub 2019 Oct 30.