Electric field gradients of water: A systematic investigation of basis set, electron correlation, and rovibrational effects
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1428340
Reference35 articles.
1. First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
2. The prediction of nuclear quadrupole moments fromabinitioquantum chemical studies on small molecules. II. The electric field gradients at the17O,35Cl, and2H nuclei in CO, NO+, OH−, H2O, CH2O, HCl, LiCl, and FCl
3. Near-Hartree—Fock calculation of the electric field gradient tensor at the hydrogen nucleus in water
4. Molecular properties of water
5. One‐electron properties of several small molecules using near Hartree–Fock limit basis sets
Cited by 21 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators;The Journal of Physical Chemistry A;2024-07-18
2. Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations;npj Computational Materials;2021-07-29
3. A revised nuclear quadrupole moment for aluminum: Theoretical nuclear quadrupole coupling constants of aluminum compounds;The Journal of Chemical Physics;2019-06-14
4. All-electron density functional calculations for electron and nuclear spin interactions in molecules and solids;Physical Review Materials;2019-04-04
5. Spin-Isomer Conversion of Water at Room Temperature and Quantum-Rotor-Induced Nuclear Polarization in the Water-Endofullerene H2O@C60;Physical Review Letters;2018-06-29
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3