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2010•Journal of Sichuan Normal UniversityRequires access

Molecular Structure and Potential Energy Function for Ground State of B_2

Jiang Ming

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Abstract

The structural optimization for ground state of B2 molecule was calculated by the density functional theory(DFT) B3LYP method with the basis sets D95,3-21+G,6-31G,6-31+G,6-311G,6-311+G,cc-PVDZ and cc-PVTZ.The molecular structure and potential energy function were investigated by B3LYP/cc-PVTZ.The results show that the deduced dissociation energy and spectral constants are in good agreement with the experimental data.The potential energy function of B2 can be expressed by the Murrell-Sorbie function.

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What this paper is about

The structural optimization for ground state of B2 molecule was calculated by the density functional theory(DFT) B3LYP method with the basis sets D95,3-21+G,6-31G,6-31+G,6-311G,6-311+G,cc-PVDZ and cc-PVTZ.The molecular structure and potential energy function were investigated by B3LYP/cc-PVTZ.The results show that the deduced dissociation energy and spectral constants are in good agreement with the experimental data.The potential energy function of B2 can be expressed by the Murrell-Sorbie function.

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Available abstract

The structural optimization for ground state of B2 molecule was calculated by the density functional theory(DFT) B3LYP method with the basis sets D95,3-21+G,6-31G,6-31+G,6-311G,6-311+G,cc-PVDZ and cc-PVTZ.The molecular structure and potential energy function were investigated by B3LYP/cc-PVTZ.The results show that the deduced dissociation energy and spectral constants are in good agreement with the experimental data.The potential energy function of B2 can be expressed by the Murrell-Sorbie function.

Key concepts: Ground state, Bond-dissociation energy, Potential energy, Density functional theory, Chemistry, Dissociation (chemistry), Molecule, Atomic physics

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