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Renormalized Electron Propagator Theory: Development, Application and Interpretation

Renormalized Electron Propagator Theory: Development, Application and Interpretation
重整化电子传播理论:发展、应用和解释
批准号:
9101777
负责人:
Joseph Ortiz
金额:
$17.3万
依托单位:
依托单位国家:
美国
项目类别:
Continuing Grant
财政年份:
1991
资助国家:
美国
项目状态:
已结题
起止时间:
1991-05-01 至 1994-10-31

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中文摘要
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英文摘要
With this grant in the Theoretical and Computational Chemistry Program of the Chemistry Division Professor Ortiz will apply electron propagator theory to the computation of the electronic structure of small molecules. The computations will aid in the interpretation of the electronic structure and bonding of many interesting atomic and molecular systems. Electron propagator theory provides a correlated one-electron picture of bonding through accurate calculations of electron binding energies and Feynman-Dyson amplitudes. Improvements to existing codes will concentrate on propagator renormalizations. Reference state averages will be improved with certain infinite order corrections by employing amplitudes from coupled cluster singles and doubles calculations. Diagonalization of the superoperator Hamiltonian matrix with an algorithm based on inverse iterations will result in operator manifold renormalizations. Full two-electron transformations will facilitate calculations on large molecules and interface with other codes. The dependence of one-electron states and energies on chain length and on local conformations will be explored for polysilane oligomers. Relationships between bond energies and ionization energies will be studied for half-sandwhich organometallics. Nonresonant emissions in triatomic radicals will be considered through calculations of ground and excited state potential energy surfaces. Explanations for the stabilities of various double Rydberg anions will be sought through one electron pictures.
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Structure and Bonding in Double Rydberg Anions and Related Species
  • 批准号:
    1565760
  • 项目类别:
    Standard Grant
  • 资助金额:
    $42.0万
  • 财政年份:
    2016
  • 负责人:
    Joseph Ortiz
  • 依托单位:
Collaborative research: Unraveling the post-Pliocene Arctic Ocean transition to the icehouse climate
  • 批准号:
    1003732
  • 项目类别:
    Standard Grant
  • 资助金额:
    $8.91万
  • 财政年份:
    2010
  • 负责人:
    Joseph Ortiz
  • 依托单位:
Collaborative research: Understanding the physics of the Bering Strait through paleoceanography and modeling
  • 批准号:
    0902818
  • 项目类别:
    Standard Grant
  • 资助金额:
    $18.8万
  • 财政年份:
    2009
  • 负责人:
    Joseph Ortiz
  • 依托单位:
Collaborative Research: Spatial and Temporal Patterns of Drought in Western North America during the Holocene
  • 批准号:
    0902753
  • 项目类别:
    Standard Grant
  • 资助金额:
    $23.54万
  • 财政年份:
    2009
  • 负责人:
    Joseph Ortiz
  • 依托单位:
国内基金
海外基金
Muon--electron转换过程的实验研究