The role of the shape resonance state in low energy electron induced single strand break in 2′-deoxycytidine-5′-monophosphate
文献信息
Renjith Bhaskaran, Manabendra Sarma
Low energy electron (LEE) induced single strand break (SSB) has been studied for 2′-deoxycytidine-5′-monophosphate (5′-dCMPH) molecules in the gas phase by means of ab initio electronic structure methods and local complex potential based time-dependent wavepacket quantum mechanical calculations. We have found that the LEE attachment to this cytidine nucleotide results in the formation of a transient metastable anion. The results obtained here show that the electron attachment takes place at the cytosine nucleobase center and within 18–20 fs, the LEE transfers to the σ* orbital of the sugar-phosphate 5′ C–O bond. The characteristic electron attachment cross section spectrum is found at ∼1 eV, which is in good agreement with the available experimental observations. Quantum mechanical tunneling of the 5′ C–O bound vibrational energy levels may contribute to SSB only above 1.5 eV energy regimes.
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Physical Chemistry Chemical Physics

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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