Modern Approaches to Gas-Phase Quantal Molecular Reactions

气相量子分子反应的现代方法

基本信息

  • 批准号:
    9314320
  • 负责人:
  • 金额:
    $ 24万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    1994
  • 资助国家:
    美国
  • 起止时间:
    1994-03-01 至 1997-02-28
  • 项目状态:
    已结题

项目摘要

9314320 Neuhauser Univ. Cal. Los Angeles This project in diatom-diatom reactive scattering theory is supported by the NSF Theoretical and Computational Chemistry Program. Exact, coupled-channel, state-to-state, quantum scattering, calculations will be carried out for gas phase reactions of diatomic molecules taking explicit account of all six degrees of internal freedom. Improved computational methods will be developed, in particular, a time-dependent and an equivalent time-independent flux-amplitude method, use of absorbing potentials, and an improved filter algorithm for the accurate computation of eigenvectors whose eigenvalues lie within a selected range. The first application of the theory will be to the reaction of molecular hydrogen with the hydroxyl radical. This research project develops improved computational methods for predicting the detailed behavior of a very simple chemical reaction. Rigorous quantum mechanical calculations will be carried out for a four-atom system. The goal is to obtain a detailed and precise picture of the atomic events that occur. This fundamental knowledge, which is difficult and expensive to extract from laser spectroscopy and other laboratory experiments, provides detailed information that serves to test various simplifying mathematical approximations used for practical calculations for gas phase reactions of larger molecules. The reaction of molecular hydrogen with the hydroxyl radical is itself of interest because it is an important step in the chain reaction that occurs during the combustion of hydrogen gas.
这个硅藻-硅藻反应散射理论的项目是由美国国家科学基金会理论和计算化学计划支持的。精确的,耦合通道,状态到状态,量子散射,计算将进行双原子分子的气相反应,明确考虑所有六个内部自由度。将开发改进的计算方法,特别是时间相关的和等效的时间无关的通量振幅法,利用吸收势,以及用于精确计算特征值在选定范围内的特征向量的改进滤波算法。该理论的第一个应用将是氢分子与羟基自由基的反应。这个研究项目开发了改进的计算方法来预测一个非常简单的化学反应的详细行为。将对四原子系统进行严格的量子力学计算。目标是获得发生的原子事件的详细和精确的图像。这些基础知识,从激光光谱和其他实验室实验中提取是困难和昂贵的,提供了详细的信息,用于测试各种简化的数学近似,用于大分子气相反应的实际计算。氢分子与羟基自由基的反应本身就很有趣,因为它是氢气燃烧过程中链式反应的一个重要步骤。

项目成果

期刊论文数量(0)
专著数量(0)
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会议论文数量(0)
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Daniel Neuhauser其他文献

Stochastic methodology shows molecular interactions protect two-dimensional polaritons
随机方法显示分子相互作用保护二维极化激元
  • DOI:
    10.1103/physrevb.109.l241303
  • 发表时间:
    2024
  • 期刊:
  • 影响因子:
    3.7
  • 作者:
    N. Bradbury;Raphael F. Ribeiro;Justin R. Caram;Daniel Neuhauser
  • 通讯作者:
    Daniel Neuhauser
Gapped-filtering for efficient Chebyshev expansion of the density projection operator
  • DOI:
    10.1016/j.cplett.2022.140036
  • 发表时间:
    2022-11-01
  • 期刊:
  • 影响因子:
  • 作者:
    Minh Nguyen;Daniel Neuhauser
  • 通讯作者:
    Daniel Neuhauser

Daniel Neuhauser的其他文献

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{{ truncateString('Daniel Neuhauser', 18)}}的其他基金

Bethe Salpeter Equation Spectra for Very Large Systems with Thousands of Electrons or More
具有数千个或更多电子的超大型系统的 Bethe Salpeter 方程谱
  • 批准号:
    2245253
  • 财政年份:
    2023
  • 资助金额:
    $ 24万
  • 项目类别:
    Continuing Grant
Quantitative nonlinear time-dependent density functional theory (TDDFT) for large systems
大型系统的定量非线性瞬态密度泛函理论 (TDDFT)
  • 批准号:
    1763176
  • 财政年份:
    2018
  • 资助金额:
    $ 24万
  • 项目类别:
    Standard Grant
NSF/DMR-BSF: Stochastic Electronic Structure Approaches Applied to Study Low-Dimensional Black-Phosphorene Systems
NSF/DMR-BSF:应用于研究低维黑磷烯系统的随机电子结构方法
  • 批准号:
    1611382
  • 财政年份:
    2016
  • 资助金额:
    $ 24万
  • 项目类别:
    Standard Grant
Large Scale Nanopolaritonics
大规模纳米极化
  • 批准号:
    1112500
  • 财政年份:
    2011
  • 资助金额:
    $ 24万
  • 项目类别:
    Standard Grant
Molecular Nanopolaritonics
分子纳米极化子学
  • 批准号:
    0810003
  • 财政年份:
    2008
  • 资助金额:
    $ 24万
  • 项目类别:
    Continuing Grant
Scattering, Interference, and Motion in Single-Molecule Conductance
单分子电导中的散射、干涉和运动
  • 批准号:
    0315292
  • 财政年份:
    2003
  • 资助金额:
    $ 24万
  • 项目类别:
    Continuing Grant
ITR: Cross-Correlation Filter-Diagonalization with Parallel-Computation Monte-Carlo Approaches for Extraction of Eigenvalues of He Clusters in Confined Spaces
ITR:使用并行计算蒙特卡罗方法进行互相关滤波器对角化,提取有限空间中 He 簇的特征值
  • 批准号:
    0312431
  • 财政年份:
    2003
  • 资助金额:
    $ 24万
  • 项目类别:
    Standard Grant
Bimolecular Reaction Dynamics
双分子反应动力学
  • 批准号:
    9727084
  • 财政年份:
    1998
  • 资助金额:
    $ 24万
  • 项目类别:
    Continuing Grant
Molecular Structure and Dynamics
分子结构和动力学
  • 批准号:
    9502106
  • 财政年份:
    1995
  • 资助金额:
    $ 24万
  • 项目类别:
    Continuing Grant

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Lagrangian origin of geometric approaches to scattering amplitudes
  • 批准号:
    24ZR1450600
  • 批准年份:
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Intrinsically Disordered Protein Structural Dynamics from Combined Solution and Gas-Phase Approaches
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