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2007•Journal of Sichuan Normal UniversityRequires access

The Structure and the Potential Eenergy Function of Ground State(X~2Π) of ~(12)CH

Yang Xiang-Dong

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Abstract

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of 12CH are calculated by B3LYP method,CCSD(T) method and QCISD(T) method of density functional theory.Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(χ2Π) of 12CH is derived.The potential energy curve and relevant spectroscopic constants of this state are obtained by least square fitting to the Murrell-Sorbie function.The calculated results are in good agreement with the experimental data.

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What this paper is about

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of 12CH are calculated by B3LYP method,CCSD(T) method and QCISD(T) method of density functional theory.Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(χ2Π) of 12CH is derived.The potential energy curve and relevant spectroscopic constants of this state are obtained by least square fitting to the Murrell-Sorbie function.The calculated results are in good agreement with the experimental data.

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Available abstract

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of 12CH are calculated by B3LYP method,CCSD(T) method and QCISD(T) method of density functional theory.Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(χ2Π) of 12CH is derived.The potential energy curve and relevant spectroscopic constants of this state are obtained by least square fitting to the Murrell-Sorbie function.The calculated results are in good agreement with the experimental data.

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

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