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2008•Journal of Anqing Teachers CollegeRequires access

Calculations of Bond Lengths of Diatomic Fluoride Molecule

Lei Ai-bin

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Abstract

The equilibrium geometries of eighteen diatomic fluoride molecular systems are optimized to compute their bond lengths using MPn methods at 6-31G(d)、6-31G(d,p)、6-31+G(d,p)、6-31++G(d,p)、6-311G(d,p)、6-311++G(d,p)、6-311G(3df,3pd)and 6-311++G(3df,3pd) levels.The MP2 Method is credible to get more reliable the bond lengths of the eighteen diatomic fluoride molecule by comparision of calculated results with experimental values.

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What this paper is about

The equilibrium geometries of eighteen diatomic fluoride molecular systems are optimized to compute their bond lengths using MPn methods at 6-31G(d)、6-31G(d,p)、6-31+G(d,p)、6-31++G(d,p)、6-311G(d,p)、6-311++G(d,p)、6-311G(3df,3pd)and 6-311++G(3df,3pd) levels.The MP2 Method is credible to get more reliable the bond lengths of the eighteen diatomic fluoride molecule by comparision of calculated results with experimental values.

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Available abstract

The equilibrium geometries of eighteen diatomic fluoride molecular systems are optimized to compute their bond lengths using MPn methods at 6-31G(d)、6-31G(d,p)、6-31+G(d,p)、6-31++G(d,p)、6-311G(d,p)、6-311++G(d,p)、6-311G(3df,3pd)and 6-311++G(3df,3pd) levels.The MP2 Method is credible to get more reliable the bond lengths of the eighteen diatomic fluoride molecule by comparision of calculated results with experimental values.

Key concepts: Diatomic molecule, Bond length, Fluoride, Molecule, Chemistry, Computational chemistry, Physical chemistry, Crystallography

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