用路径积分刘维尔动力学方法研究分子振动光谱
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- 英文论文题名：Molecular Vibrational Spectroscopy Study by Path Integral Liouville Dynamics
- 论文作者：张志军 ; 陈子飞 ; 刘剑
- 英文论文作者：Zhijun Zhang ; Zifei Chen ; Jian Liu ; Institute of Theoretical and Computational Chemistry ; College of Chemistry and Molecular Engineering ; Peking University
- 年：2016
- 作者机构：北京大学化学与分子工程学院理论与计算化学研究所;
- 论文关键词：路径积分刘维尔动力学 ; 分子振动光谱 ; 量子动力学
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十九分会：化学中的量子与经典动力学
- 语种：中文
- 分类号：O657.3
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十九分会 ; 化学中的量子与经典动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：158k
- 原文格式：D
- 会议级别：全国
摘要
在研究分子振动光谱时,对于非谐效应显著的体系,简正模式分析和经典分子动力学方法往往有所不足[1]。路径积分刘维尔动力学方法(path integral Liouville dynamics,PILD)[2],是我们最近发展的一种基于虚时路径积分的动力学新方法,它能够给出OH,H_2O,NH_3,CH_4等作为基准的分子体系的准确振动光谱结果,包含温度效应和同位素取代效应[3,4]。由于精确量子方法的计算规模随着研究体系的大小呈指数形式增长,PILD提供了一种非常有希望的研究大分子的振动光谱中的量子效应的方法。
Normal-mode analysis and molecular dynamics are often inadequate for studying the molecular vibrational spectroscopy where anharmonicity is significant [1]. Path integral Liouville dynamics(PILD), a novel imaginary time path integral-based dynamics approach that we have recently developed [2], is able to give accurate results for the vibrational spectrum as a function of temperature and isotopic substitution for benchmark molecules, such as OH, H_2O, NH_3, CH_4, etc. [3,4]. PILD offers a promising approach for studying quantum effects in the vibrational spectroscopy for large molecules, as exact quantum approaches scale exponentially with the system size.
Normal-mode analysis and molecular dynamics are often inadequate for studying the molecular vibrational spectroscopy where anharmonicity is significant [1]. Path integral Liouville dynamics(PILD), a novel imaginary time path integral-based dynamics approach that we have recently developed [2], is able to give accurate results for the vibrational spectrum as a function of temperature and isotopic substitution for benchmark molecules, such as OH, H_2O, NH_3, CH_4, etc. [3,4]. PILD offers a promising approach for studying quantum effects in the vibrational spectroscopy for large molecules, as exact quantum approaches scale exponentially with the system size.
引文
[1]Liu,J.;Miller,W.H.;Fanourgakis,G.S.;Xantheas,S.S.;Imoto,S.;Saito,S.J.Chem.Phys.2011,135:244503.
[2]Liu,J.J.Chem.Phys.2014,140:224107.
[3]Liu,J.;Zhang,Z.J.Chem.Phys.2016,144:034307.
[4]in preparation.
[2]Liu,J.J.Chem.Phys.2014,140:224107.
[3]Liu,J.;Zhang,Z.J.Chem.Phys.2016,144:034307.
[4]in preparation.