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Theoretical Descriptions of Vibrational Energy Transfer in Gas and Liquid Phases

Theoretical Descriptions of Vibrational Energy Transfer in Gas and Liquid Phases
气相和液相振动能量传递的理论描述
批准号:
0076128
负责人:
Edwin Sibert
金额:
$27.0万
依托单位国家:
美国
项目类别:
Continuing Grant
财政年份:
2000
资助国家:
美国
项目状态:
已结题
起止时间:
2000-07-01 至 2003-06-30

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中文摘要
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英文摘要
Ned Sibert of the University of Wisconsin, Madison, is supported by the Theoretical and Computational Chemistry Program to investigate theoretically energy flow in polyatomic molecules in both gas and liquid phases, using combined classical and quantum techniques. The primary goal of this effort is to develop molecular models of the dynamics that are consistent with experimental observations. This work will highlight and elucidate the mechanisms by which a system returns to equilibrium, and permit the sorting out of quantum from classical effects in relaxation processes. Research topics include the calculation of rotation-vibration spectra of methane and its deuterated analogs using perturbative techniques developed by the PI, the detailed study of gas phase relaxation of carbon disulfide and ultimately more complex systems via collisions, and the theoretical study of energy flow in the condensed phase. A quantitative analysis of the dynamics in these problems involves the accurate treatment of both the molecular eigenstates and their interactions with the surrounding environment. The research outcomes are expected to lead to an improved understanding of the competing pathways of energy flow in medium-size molecules and of the coupling terms that are responsible for these pathways. Successful modeling of atmospheric phenomena, combustion chemistry, and drug design via molecular simulations require accurate knowledge of the forces between the atoms and molecules. Recent experimental advances in ultrafast laser spectroscopy have enabled scientists to probe the time evolution of vibrationally excited systems to determine the pathways of energy flow in molecules. Outcomes from theoretical and experimental studies of vibrational energy transfer reveal potentially important information about the forces that control the above technologically important processes.
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Decoding the Infrared Spectra of High Frequency Molecular Vibrations
  • 批准号:
    1900095
  • 项目类别:
    Continuing Grant
  • 资助金额:
    $45.0万
  • 财政年份:
    2020
  • 负责人:
    Edwin Sibert
  • 依托单位:
Interpreting Vibrational Spectra with Local Mode Model Hamiltonians
  • 批准号:
    1566108
  • 项目类别:
    Standard Grant
  • 资助金额:
    $45.02万
  • 财政年份:
    2016
  • 负责人:
    Edwin Sibert
  • 依托单位:
Theoretical Descriptions of the CH Alkyl Stretch: A Probe of Molecular Structure
  • 批准号:
    1213449
  • 项目类别:
    Standard Grant
  • 资助金额:
    $42.0万
  • 财政年份:
    2012
  • 负责人:
    Edwin Sibert
  • 依托单位:
Theoretical Descriptions of Correlated Electronic-Nuclear Dynamics in Condensed and Gas Phases
  • 批准号:
    0911559
  • 项目类别:
    Standard Grant
  • 资助金额:
    $41.5万
  • 财政年份:
    2009
  • 负责人:
    Edwin Sibert
  • 依托单位:
海外基金