Symmetry-breaking effects on time-dependent dynamics: correct differential cross sections and other properties in H+ + C2H4 at ELab = 30 eV
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, Texas Tech University
2. Lubbock
3. USA
4. Department of Physics, Texas Tech University
Abstract
Low degrees of symmetry breaking in initial states lead to full-blown symmetry breaking and improved predictions in time-dependent direct dynamics.
Funder
Conselho Nacional de Desenvolvimento Científico e Tecnológico
Cancer Prevention and Research Institute of Texas
Texas Tech University
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07529H
Reference37 articles.
1. R. McWeeny , Methods of Molecular Quantum Mechanics , Academic Press , London , 2nd edn, 1992
2. Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions
3. Fukutome symmetry classification of the Kohn-Sham auxiliary one-matrix and its associated state or ensemble
4. Coherent-states dynamics of the H++C2H2 reaction at ELab=30eV: A complete electron nuclear dynamics investigation
5. Coherent-states dynamics of the H++HF reaction at ELab=30eV: A complete electron nuclear dynamics investigation
Cited by 4 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. Testing standard basis sets for direct ionizations: H+ + H at ELab = 0.1–100 keV;Journal of Computational Chemistry;2023-12-14
2. Electron nuclear dynamics of time-dependent symmetry breaking in H+ + H2O at ELab = 28.5–200.0 eV: a prototype for ion cancer therapy reactions;Physical Chemistry Chemical Physics;2023
3. Statistical-law formulas for zero- to two-electron-transfer probabilities in proton–molecule and proton cancer therapy reactions from electron nuclear dynamics theory;The Journal of Chemical Physics;2021-09-28
4. Electron nuclear dynamics with plane wave basis sets: complete theory and formalism;Theoretical Chemistry Accounts;2020-04
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