Description of reaction and vibrational energetics of CO2-NH3interaction using quantum computing algorithms

Manh Tien Nguyen, Yueh Lin Lee, Dominic Alfonso, Qing Shao, Yuhua Duan

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


CO2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO2. Thus, it is crucial to study the chemical absorption of CO2 by amine-based solvents to better understand and optimize CO2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO2 and a simplified amine-based solvent model - NH3. Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO2 and NH3 reaction. The VQE calculations yield ground vibrational energies of CO2 and NH3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The "Zero Noise Extrapolation"error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO2 and NH3. Using quantum Hartree-Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO2 capture reactions.

Original languageEnglish
Article number013801
JournalAVS Quantum Science
Issue number1
StatePublished - Mar 1 2023

Bibliographical note

Publisher Copyright:
© 2023 Public Domain.

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Computer Networks and Communications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Electrical and Electronic Engineering


Dive into the research topics of 'Description of reaction and vibrational energetics of CO2-NH3interaction using quantum computing algorithms'. Together they form a unique fingerprint.

Cite this