Core-excited and shape resonances of uracil

文献信息

发布日期 2016-10-20
DOI 10.1039/C6CP05342D
影响因子 3.676
作者

Mark A. Fennimore, Spiridoula Matsika


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摘要

Attachment of an electron to nucleobases leads to metastable anion states called resonances. There are two types of electronic resonances present in the nucleobases. Shape resonances occur when the electron is attached to one of the previously unoccupied π* orbitals of the base. An electron can also be attached to an electronically excited state leading to core-excited or Feshbach resonances. In this work we present both types of resonances of uracil, a nucleobase present in RNA. Both the positions and widths of the resonances have been calculated using a stabilization method coupled with high level electronic structure methods. Core-excited resonances which are accessed with electrons of energy >4.6 eV are expected to play an important role in the dissociative electron attachment of uracil. Mixing between configurations corresponding to shape and core-excited resonances is also present which complicates the theoretical treatment of this system and necessitates multiconfigurational approaches for a proper description.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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