International Business Machines Corporation

Exxonmobil Research and Engineering Company

Stuart Maxwell Harwood

Sumathy Raman

Don Greenberg

Tanvi Pradeep Gujarati

Dimitar Vasilev Trenev

Spencer Troy Stober

Sarah Mostame

Techniques regarding determining thermodynamic observables of a chemical system are provided. For example, one or more embodiments described herein can include a system, which can comprise a memory that can store computer executable components. The system can also include a processor, operably coupled to the memory, and that can execute the computer executable components stored in the memory. The computer executable components can include a potential energy component that can fit a potential energy function to a computed potential energy surface of a molecule. The computer executable components can also include a vibrational mode component that can compute an intramolecular vibrational mode of the molecule based on the potential energy surface fitted with the potential energy function. Also, the computer executable components can include a partition component that can compute a partition function based on the intramolecular vibrational mode.

Quantum computing thermodynamic observables of a chemical system

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Jersey City, NJ, United States of America

Stuart Maxwell Harwood