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2009•Journal of Xinyang Normal UniversityRequires access

Structure and Analytical Potential Energy Function for the Ground State of CF Radical

Shi De-Heng

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Abstract

The reasonable dissociation limit for the ground-state of CF radical is attained by using the molecular reaction dynamics theory.The equilibrium geometry,harmonic frequency and dissociation energy for the ground state are accurately calculated by using such methods as CCSD(T),QCISD(T) and the basis sets as cc-pVTZ,aug-cc-pVTZ,D95V(d,p),6-311G(d),6-311+G(3df,3pd).The single point potential energies for this state are calculated at the most suitable basis sets 6-311+G(3df,3pd) and the analytic Murrell-Sorbie functions are fitted.Subsequently the spectroscopic parameters are evaluated and there is a good agreement with the experimental data.

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What this paper is about

The reasonable dissociation limit for the ground-state of CF radical is attained by using the molecular reaction dynamics theory.The equilibrium geometry,harmonic frequency and dissociation energy for the ground state are accurately calculated by using such methods as CCSD(T),QCISD(T) and the basis sets as cc-pVTZ,aug-cc-pVTZ,D95V(d,p),6-311G(d),6-311+G(3df,3pd).The single point potential energies for this state are calculated at the most suitable basis sets 6-311+G(3df,3pd) and the analytic Murrell-Sorbie functions are fitted.Subsequently the spectroscopic parameters are evaluated and there is a good agreement with the experimental data.

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Available abstract

The reasonable dissociation limit for the ground-state of CF radical is attained by using the molecular reaction dynamics theory.The equilibrium geometry,harmonic frequency and dissociation energy for the ground state are accurately calculated by using such methods as CCSD(T),QCISD(T) and the basis sets as cc-pVTZ,aug-cc-pVTZ,D95V(d,p),6-311G(d),6-311+G(3df,3pd).The single point potential energies for this state are calculated at the most suitable basis sets 6-311+G(3df,3pd) and the analytic Murrell-Sorbie functions are fitted.Subsequently the spectroscopic parameters are evaluated and there is a good agreement with the experimental data.

Key concepts: Ground state, Dissociation (chemistry), Bond-dissociation energy, Atomic physics, Potential energy, Chemistry, Reaction dynamics, Computational chemistry

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