Shape resonance induced electron attachment to Cytosine: The effect of aqueous media

Autor:	Verma, Pooja, Mukherjee, Madhubani, Dutta, Achintya Kumar
Rok vydání:	2023
Předmět:	Physics - Chemical Physics
Druh dokumentu:	Working Paper
Popis:	We have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay width of the metastable states, we employed the newly developed DLPNO-based EA-EOMCCSD method in conjunction with resonance via Pad\'e approximation. Our calculations show that the presence of water molecules causes a red shift in the resonance position and an increase in the lifetime for all three resonance states. Furthermore, the lowest resonance state in isolated cytosine was converted to a bound state in the presence of an aqueous environment. The calculated results are extremely sensitive to the basis set used for the calculations. Comment: 5 figures, 5 tables
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2305.00012 Zobrazit plný text záznamu View this record from Arxiv