2019 VOL.2 Apr No.2

• Title: High-quality potential energy surface intelligent fitting algorithm for Hg-OCS system
• Name: Cinderella Blanche
• Company: The National and Capodistrian University of Athens, Athens Greec
• Abstract:

  The current potential energy surface fitting algorithm cannot accurately calculate the electron energy and potential energy in the molecular system, leading to the inaccurate determination of the vibration distribution of the product in the molecular system.In this context, we propose a high quality Hg-OCS system faces potential intelligent fitting algorithms. Based on the Bonn Oppenheimer approximation, the electronic Schrödinger equation of the Hg-OCS system is constructed. The electron orbital wave function is obtained by Hartree-Fock single electron approximation method, and the electron energy in the Hg-OCS system is obtained. Based on the electron energy in the Hg-OCS system, the internal vibration information of the Hg molecule was analyzed. Hg-OCS system potential energy obtained by the Schrodinger equation Hg-OCS system. The polynomial method is used and the potential energy surface is constructed based on the potential energy of the Hg-OCS system. Numerical results of the potential energy surface of the Hg-OCS system. The experimental results show that the proposed algorithm can accurately measure the vibration distribution of Hg-OCS system products. The potential energy surface fitting error is less than 5cm-1, and the fitting result is reliable.

• Keyword: Hg-OCS system; potential energy surface; fitting algorithm; least square method
• DOI: 10.12250/jpciams2019020117
• Citation form: Cinderella Blanche.High-quality potential energy surface intelligent fitting algorithm for Hg-OCS system[J]. Computer Informatization and Mechanical System, 2019, vol. 2, pp. 28-30.

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