Rovibrational energy levels of H$_2$O by quantum computing

• URL: http://arxiv.org/abs/2603.05795v1
• Date: Fri, 06 Mar 2026 01:01:02 GMT
• Title: Rovibrational energy levels of H$_2$O by quantum computing
• Abstract summary: We calculate rovibrational energy levels of H$$O using a trapped-ion quantum computer.<n>We show that an accuracy of a few cm$-1$ can be achieved for low-lying rovibrational energy levels.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the quantum-selected configuration-interaction method to calculate rovibrational energy levels. A truncated form of the qubit Hamiltonian is used to generate correlated rovibrational wave functions on the quantum computer by time evolution, and a basis set is selected by sampling from the measured probability distribution. The rovibrational energy levels are obtained by constructing a Hamiltonian matrix using the selected basis set, and diagonalizing the matrix using a classical computer. We show that an accuracy of a few cm$^{-1}$ can be achieved for low-lying rovibrational energy levels.

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