Abstract
In this study, we present a novel approach to estimate the energy of molecular systems using simulated quantum computation and the DEMATEL (Decision Making Trial and Evaluation Laboratory) method. By leveraging the power of quantum computing simulations, we demonstrate the ability to accurately assess molecular energy states, opening new avenues for advancements in computational chemistry and molecular physics. The integration of DEMATEL enables us to identify critical molecular factors influencing energy states, providing deeper insights into complex quantum systems. Our findings showcase the potential of combining quantum computation and DEMATEL as a promising framework for tackling challenging problems in molecular modelling and design. The alternatives and Evaluation parameters are Methane (CH4), Water (H2O), Ethanol (C2H5OH), Carbon Dioxide (CO2), Benzene (C6H6), Ammonia (NH3), Hydrogen Fluoride (HF) and Sulfur Hexafluoride (SF6). In the Molecular Systems results, Sulfur Hexafluoride (SF6) achieved the highest rank, securing the first position. On the other hand, Hydrogen Fluoride (HF) received the lowest rank in the ranking.