尿嘧啶光电离动力学的密度泛函理论
Density Functional Theory for the Photoionization Dynamics of Uracil
摘要：
在密度泛函理论框架下研究了RNA碱基尿嘧啶的光电离动力学。光电离计算利用了一个新开发的并行版本的多中心的方法来计算的电子连续谱，它使用一组B-样条径向基函数和Kohn-Sham密度泛函哈密顿。价和核心电离被认为是。散射共振在选定的单粒子电离通道进行分类的对称性的共振态和峰值能量的位置在光电子动能标度，目前的结果再次突出的网站特异性的核心电离过程。我们进一步提出，先前在低能电子碰撞实验中表征的共振结构被光电离过程部分地移到阈值以下。对理论结果的批判性评价为今后类似生物系统的实验工作提供了指导。
英文摘要：
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the calculation of the electronic continuum spectrum which uses a set of B-spline radial basis functions and a Kohn-Sham density functional hamiltonian. Both valence and core ionizations are considered. Scattering resonances in selected single-particle ionization channels are classified by the symmetry of the resonant state and the peak energy position in the photoelectron kinetic energy scale; the present results highlight once more the site specificity of core ionization processes. We further suggest that the resonant structures previously characterized in low-energy electron collision experiments are partly shifted below threshold by the photoionization processes. A critical evaluation of the theoretical results providing a guide for future experimental work on similar biosystems.
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