Physics > Chemical Physics
[Submitted on 29 Aug 2025
(v1)
, last revised 3 Sep 2025 (this version, v2)]
Title: The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
Title: 水介质对碱基形状共振的影响：微溶剂化中的见解
Abstract: We have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Pad\'e approach along with the efficient wave function-based EA-EOM-DLPNO-CCSD method. Our results showed that the uracil resonances become stabilized with an increase in the extent of microsolvation. The energy of the resonances decreased, and the lifetime increased as the number of water molecules surrounding uracil was increased. It showed that ten water molecules are sufficient to make the lowest shape resonance of uracil a bound radical anionic state. Our results also indicate that the lowest energy resonance state may become a bound state under bulk solvation.
Submission history
From: Jishnu Narayanan S J [view email][v1] Fri, 29 Aug 2025 22:05:26 UTC (693 KB)
[v2] Wed, 3 Sep 2025 22:19:32 UTC (693 KB)
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