2010•Journal of Sichuan Normal UniversityRequires access

Study on the Potential Energy Function for the Ground State of FO Molecule

Duohui Huang

Abstract

The equilibrium structure for the ground state of FO molecule has been calculated by using B3LYP method and cc-pVTZ basis set.On the basis of the single energy scanning,the analytic potential energy function of FO at the ground state is derived by least square fitting with the Murrell-Sorbie function.The force constants and spectrum constants are calculated.The obtained results show that the ground state is X2Π,internuclear distance Re is 0.135 03 nm,dissociation energy De is 2.406 5 eV,resonance frequency ωe is 1 130.863 cm-1 and rotation constant Be is 1.046 cm-1,respectively.The obtained results are in good agreement with experimental data.

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Key concepts: Ground state, Bond-dissociation energy, Atomic physics, Chemistry, Potential energy, Basis set, Dissociation (chemistry), Molecule