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首页> 外文会议>International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR) >Electron Momentum Spectroscopy and Its Applications to Molecules of Biological Interest
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Electron Momentum Spectroscopy and Its Applications to Molecules of Biological Interest

机译：电子动量谱及其在生物分子中的应用

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摘要

Energy and wave function are the heart and soul of Schrodinger quantum mechanics. Electron momentum spectroscopy (EMS) so far provides the most stringent test for quantum mechanical models (theory, basis sets and the combination of both) through observables such as binding energy spectra and Dyson orbital momentum distributions. The capability of EMS to measure Dyson orbitals of a molecule as momentum distributions provides a unique opportunity to assess the models of quantum mechanics based on orbitals, rather than on energy dominated (mostly isotropic) properties. Recently, the author introduced a technique called dual space analysis (DSA), which is based on EMS and quantum mechanics to analyze orbital based information in the more familiar position space as well as the less familiar momentum space. In this article, the development of EMS and DSA is reviewed through the applications to molecules of biological interest such as amino acids, nucleic acid bases and recently nucleosides. The emphasis is the applications of DSA to study isomerization processes and chemical bonding mechanisms of these molecules.
机译：能量和波函数是薛定inger量子力学的灵魂。迄今为止，电子动量谱（EMS）通过诸如结合能谱和戴森轨道动量分布之类的可观测对象，为量子力学模型（理论，基础集以及两者的组合）提供了最严格的测试。 EMS具有测量动量分布的分子戴森轨道的能力，这为基于轨道而不是基于能量主导的（主要是各向同性的）性能评估量子力学模型提供了独特的机会。最近，作者介绍了一种称为双重空间分析（DSA）的技术，该技术基于EMS和量子力学，可以在较熟悉的位置空间和较不熟悉的动量空间中分析基于轨道的信息。在本文中，通过对具有生物学意义的分子（例如氨基酸，核酸碱基和最近的核苷）的应用，回顾了EMS和DSA的发展。重点是DSA在研究这些分子的异构化过程和化学键合机理中的应用。

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