The theoretical study of the analytical potential energy functions, spectroscopic parameters and vibrational spectra of GeO molecules.

Germanium oxide is an important optical dielectric material with high application value in integrated optical systems. In this paper, the potential energy curves (PECs) of the ground state (Χ1∑+) and three electron low-excited states (a3Σ+, A1Π and B3Π) of GeO molecules (a3Σ+, A1Π and B3Π) were calculated by using the Dunning's related harmonic basis function and large basis group aug-cc-pwCV5Z with diffusion groups. The analytical potential energy function was obtained by fitting the Murrell-Sorbie function (MS) and the least squares method, and the fitting error was very small, indicating that the obtained analytical potential energy function could reproduce the interaction between atoms in GeO molecules. The spectral constants calculated by using the obtained analytical potential energy function are in good agreement with the experimental values, indicating the reliability and accuracy of the obtained analytical potential energy function. [ABSTRACT FROM AUTHOR]