Numerical on-the-fly implementation of the action of the kinetic energy operator on a vibrational wave function: application to methanol
Author:
Affiliation:
1. Institute of Condensed Matter and Nanosciences (NAPS), Université Catholique de Louvain, Louvain-la-Neuve, Belgium
2. Laboratoire de Chimie Physique, CNRS, Univ. Paris-Sud, Université Paris-Saclay, Orsay, France
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2018.1473652
Reference39 articles.
1. Quantum-Mechanically Correct Form of Hamiltonian Function for Conservative Systems
2. Momentum, quasi-momentum and hamiltonian operators in terms of arbitrary curvilinear coordinates, with special emphasis on molecular hamiltonians
3. Applications of Quantum Dynamics in Chemistry
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. Variational Vibrational States of Methanol (12D);Journal of Chemical Theory and Computation;2024-08-30
2. Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators;Physical Chemistry Chemical Physics;2024
3. Vibrationally correlated calculations in polyspherical coordinates: Taylor expansion-based kinetic energy operators;The Journal of Chemical Physics;2023-12-04
4. A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid molecules;The Journal of Chemical Physics;2023-09-15
5. Smolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full Dimensionality;ChemPhysChem;2023-09-12
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