The Development of Semiclassical Methods for the Evaluation of Vibrational Energy Relaxation Rates in Condensed Media
凝聚态介质中振动能量弛豫率评估半经典方法的发展
基本信息
- 批准号:9422786
- 负责人:
- 金额:$ 22.2万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Continuing Grant
- 财政年份:1995
- 资助国家:美国
- 起止时间:1995-03-01 至 1998-08-30
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Michael Herman, Tulane University, is supported by a grant from the Theoretical and Computational Chemistry Program to continue his theoretical work on the development of semiclassical methods for the evaluation of vibrational relaxation rates in condensed media. The goal of this work is the development of well tested, accurate methods that are sufficiently flexible so as to allow for the evaluation of the vibrational energy relaxation in a broad range of physical systems. The strategies for the development of these methods employ a quantum mechanical description of the vibrational motion of the molecules. Semiclassical techniques are employed to describe the time evolution of the nonvibrational degrees of freedom in the system. These methods allow for the coupling of the evolution of the nonvibrational degrees of freedom to the quantum vibrational transitions, while retaining much of the computational advantage of a classical mechanical description. The rate at which molecules gain and lose vibrational energy influences reaction kinetics, energy transport, the interpretation of spectroscopic experiments and many other processes occurring in liquids, dense gases and solids. The theoretical description of this problem, in a manner that leads to quantitative predictions, requires that the vibrations be treated quantum mechanically. The evaluation of transition rates between quantum states of the molecule in a condensed phase system is an important and challenging theoretical problem, requiring the coupling of quantum techniques with procedures for averaging over the multitude of configurations available to the condensed phase system.
杜兰大学的迈克尔赫尔曼得到了 理论和计算化学计划,继续他的 理论工作的发展半经典方法的 压缩介质中振动弛豫率的估算。 目标 这项工作的重点是开发经过良好测试的准确方法, 足够灵活,以便能够评估 振动能弛豫在广泛的物理系统。 的 这些方法的发展战略采用了量子 分子振动运动的力学描述。 半经典技术被用来描述的时间演变, 系统中的非振动自由度。 这些方法允许 对于耦合的非振动程度的演变, 自由的量子振动跃迁,同时保留了大部分的 经典力学描述的计算优势。 分子获得和失去振动能的速率影响 反应动力学,能量传递,光谱解释 实验和许多其他过程中发生的液体,稠密气体 和固体。 这个问题的理论描述,在某种程度上 导致定量预测,要求振动 用量子力学处理。 之间的转换率的评估 在凝聚相系统中分子的量子态是一个 重要而具有挑战性的理论问题,需要耦合 量子技术与程序的平均超过众多的 冷凝相系统可用的配置。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Michael Herman其他文献
CE-452773-1 <strong>PROTON CARDIAC RADIOABLATION FOR REFRACTORY VENTRICULAR TACHYCARDIA: DOSE DISTRIBUTION TO TARGET MYOCARDIUM AND ORGANS AT RISK</strong>
- DOI:
10.1016/j.hrthm.2023.03.404 - 发表时间:
2023-05-01 - 期刊:
- 影响因子:
- 作者:
Konstantinos C. Siontis;Gurukripa N. Kowlgi;Amanda J. Deisher;Maryam Rettmann;Eric Welch;Jon Kruse;Michael Herman;Robert Foote;Dean Shumway;Kenneth Merrell;Douglas L. Packer - 通讯作者:
Douglas L. Packer
MP92-11 UTILIZATION OF RECTAL SWAB CULTURES PRIOR TO PROSTATE BIOPSY: AN INITIAL SURVEY TO ASSESS PRACTICE AND POSSIBLE BARRIERS TO USE
- DOI:
10.1016/j.juro.2017.02.2872 - 发表时间:
2017-04-01 - 期刊:
- 影响因子:
- 作者:
John Graham;David Silver;Jeffrey Weiss;Michael Herman - 通讯作者:
Michael Herman
358 CREATION OF A PREOPERATIVE NOMOGRAM THAT INCLUDES ENDORECTAL MRI ACCURATELY PREDICTS NON ORGAN-CONFINED PROSTATE CANCER
- DOI:
10.1016/j.juro.2012.02.420 - 发表时间:
2012-04-01 - 期刊:
- 影响因子:
- 作者:
Michael Marean;Lily Wang;Quoc-Dien Trinh;Prasanna Sooriakumaran;Abhishek Srivastava;Maxine Sun;Pierre Karakiewicz;Mani Menon;Ashutosh Tewari;Michael Herman - 通讯作者:
Michael Herman
Does Ileus Represent the Forgotten End Organ Failure in Critical Illness?
肠梗阻是否代表危重疾病中被遗忘的终末器官衰竭?
- DOI:
- 发表时间:
2024 - 期刊:
- 影响因子:0
- 作者:
Christy M Lawson;Chris Jones;Michael Herman;Cecilia Kim;Elizabeth Mannino;Endashaw Omer;Carlas Venegas - 通讯作者:
Carlas Venegas
Inverse reinforcement learning of behavioral models for online-adapting navigation strategies
用于在线适应导航策略的行为模型的逆强化学习
- DOI:
- 发表时间:
2015 - 期刊:
- 影响因子:0
- 作者:
Michael Herman;Volker Fischer;Tobias Gindele;Wolfram Burgard - 通讯作者:
Wolfram Burgard
Michael Herman的其他文献
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{{ truncateString('Michael Herman', 18)}}的其他基金
2015 Ecological and Evolutionary Genomics Conference: Using Biodiversity to Explore Biocomplexity; University of New England, Biddeford, ME; July 12-17, 2015
2015生态与进化基因组学会议:利用生物多样性探索生物复杂性;
- 批准号:
1541937 - 财政年份:2015
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
Graduate Research Fellowship Program (GRFP)
研究生研究奖学金计划(GRFP)
- 批准号:
1247193 - 财政年份:2012
- 资助金额:
$ 22.2万 - 项目类别:
Fellowship Award
EAGER: Studies of native grassland soil nematodes to develop genomic approaches to study community responses in non-model taxa
EAGER:对本土草原土壤线虫的研究,开发基因组方法来研究非模型类群的群落反应
- 批准号:
0956614 - 财政年份:2009
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
Development of Semiclassical Surface Hopping Methods for Systems Undergoing Quantum Transitions
用于量子跃迁系统的半经典表面跳跃方法的开发
- 批准号:
0715333 - 财政年份:2007
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
En-Gen: Ecological Genomics of Soil Nematode Community Responses: Model and Non-Model Approaches
En-Gen:土壤线虫群落反应的生态基因组学:模型和非模型方法
- 批准号:
0723862 - 财政年份:2007
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
Semiclassical Methods for the Evolution of Nonequilibrium Systems Undergoing Quantum Transitions
经历量子跃迁的非平衡系统演化的半经典方法
- 批准号:
0203041 - 财政年份:2002
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
Improved Semiclassical Dynamical Methods and Their Application to Condensed Phase Vibrational Relaxation
改进的半经典动力学方法及其在凝聚相振动弛豫中的应用
- 批准号:
9816040 - 财政年份:1999
- 资助金额:
$ 22.2万 - 项目类别:
Standard Grant
Theoretical Studies of Vibrational Energy Relaxation in Condensed Media
凝聚态介质中振动能量弛豫的理论研究
- 批准号:
9108500 - 财政年份:1991
- 资助金额:
$ 22.2万 - 项目类别:
Continuing Grant
Computer Simulations of Vibrational Energy Relaxation of Small Molecules (Chemistry)
小分子振动能量弛豫的计算机模拟(化学)
- 批准号:
8514823 - 财政年份:1986
- 资助金额:
$ 22.2万 - 项目类别:
Continuing Grant
Theoretical Studies of Vibrational Relaxation in Condensed Media (Chemistry)
凝聚态介质中振动弛豫的理论研究(化学)
- 批准号:
8219380 - 财政年份:1983
- 资助金额:
$ 22.2万 - 项目类别:
Continuing Grant
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职业:量子计算的代数和半经典方法
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