A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.456956
Reference10 articles.
1. Energy Distributions in Unimolecular Reactions
2. Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large-molecule unimolecular reaction dynamics
3. The origin of cross section thresholds in H+H2: Why quantum dynamics appears to be more vibrationally adiabatic than classical dynamics
4. Violation of microscopic reversibility and the use of reverse quais-classical trajectories for calculating reaction cross sections
5. Classical mechanics of intramolecular vibrational energy flow in benzene. IV. Models with reduced dimensionality
Cited by 207 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. Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories;The Journal of Physical Chemistry A;2024-04-26
2. Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities;Theoretical Chemistry Accounts;2023-05
3. Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study;Journal of Chemical Theory and Computation;2023-04-18
4. Non-linear correlation functions and zero-point energy flow in mixed quantum–classical semiclassical dynamics;The Journal of Chemical Physics;2023-03-08
5. Surface hopping modeling of charge and energy transfer in active environments;Physical Chemistry Chemical Physics;2023
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