Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and entanglement, to perform computations. Quantum mechanical (QM) methods are candidates for various applications and can provide accurate absolute energy calculations in structure-based methods. QM methods are powerful tools for describing reaction pathways and their potential energy surfaces (PES). In this study, we applied quantum computing to describe the PES of the bimolecular nucleophilic substitution (S(N)2) reaction between chloromethane and chloride ions. We performed noiseless and noise simulations using quantum algorithms and compared the accuracy and noise effects of the ansatzes. In noiseless simulations, the results from UCCSD and k-UpCCGSD are similar to those of full configurational interaction (FCI) with the same active space, which indicates that quantum algorithms can describe the PES of the S(N)2 reaction. In noise simulations, UCCSD is more susceptible to quantum noise than k-UpCCGSD. Therefore, k-UpCCGSD can serve as an alternative to UCCSD to reduce quantum noisy effects in the noisy intermediate-scale quantum era, and k-UpCCGSD is sufficient to describe the PES of the S(N)2 reaction in this work. The results showed the applicability of quantum computing to the S(N)2 reaction pathway and provided valuable information for structure-based molecular simulations with quantum computing.