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The accurate prediction and understanding of molecular energy and chemicalreactivity are fundamental pursuits in the field of molecular quantumchemistry. With the limitations of the current noisy intermediate scale quantumcomputer (NISQ) era, the Variational Quantum Eigensolver (VQE) algorithm offersa promising approach to efficiently estimate the stable energy state of a givenmolecule. This study is focused on predicting the ground state and singleelectron detachment energy of the hydride ion because of its high electronelectron correlation and numerous applications in astrophysics and quantumchemistry. The hydride ion is the first three body quantum problem for whichthe ground state energy has been calculated theoretically using theChandrasekhar Wavefunction, which takes high electron-electron correlation intoaccount. For the calculation of hydride ion, we used the VQE algorithm with twotypes of quantum computational ansatz, (i) chemistry inspired ansatz based onunitary CC (UCC) and (ii) hardware efficient based ansatz (HEA). To check theversatility of the algorithm, we analyzed two proton transfer reactionsinvolving the hydride ion and finds the energy to be exothermic with a muchimproved result compared to previous studies. Overall, the VQE algorithm with aquantum computational approach is found to be reliable in calculating stablestate energy, single electron detachment energy, and reaction energy for protontransfer reactions involving a highly correlated molecule with a low relativepercentage error.

Study of the Bound State, Electron-Detachment Energy and Reactivity of Hydride Ion using Variational Quantum Eigensolver