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2012•Journal of Shangqiu Normal UniversityRequires access

Spectroscopic parameters and potential energy function for the first excited triplet state of BF molecule

Shi De-Heng

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Abstract

the possible electronic states and their reasonable dissociation limits of the first excited state for BF are determined based on the atomic and molecular reaction statics.The equilibrium geometry,the harmonic frequency and the dissociation energy about the first excited state(A3∏)have been accurately calculated using the methods as QCISD and QCISD(T) at the basis sets of 6-311G(3df,3pd),6-311++G(3df,3pd) and cc-PVQZ.After scanning the whole potential curve for the first excited state by using QCISD(T)/ 6-311G(3df,3pd),then have a least square fitted to Murrell-Sorbie function.At last,the spectroscopy constants(Be,αe,ωe,and ωeχe) are calculated according to the M-S function.which are in good agreement with the experimental data.

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What this paper is about

the possible electronic states and their reasonable dissociation limits of the first excited state for BF are determined based on the atomic and molecular reaction statics.The equilibrium geometry,the harmonic frequency and the dissociation energy about the first excited state(A3∏)have been accurately calculated using the methods as QCISD and QCISD(T) at the basis sets of 6-311G(3df,3pd),6-311++G(3df,3pd) and cc-PVQZ.After scanning the whole potential curve for the first excited state by using QCISD(T)/ 6-311G(3df,3pd),then have a least square fitted to Murrell-Sorbie function.At last,the spectroscopy constants(Be,αe,ωe,and ωeχe) are calculated according to the M-S function.which are in good agreement with the experimental data.

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Available abstract

the possible electronic states and their reasonable dissociation limits of the first excited state for BF are determined based on the atomic and molecular reaction statics.The equilibrium geometry,the harmonic frequency and the dissociation energy about the first excited state(A3∏)have been accurately calculated using the methods as QCISD and QCISD(T) at the basis sets of 6-311G(3df,3pd),6-311++G(3df,3pd) and cc-PVQZ.After scanning the whole potential curve for the first excited state by using QCISD(T)/ 6-311G(3df,3pd),then have a least square fitted to Murrell-Sorbie function.At last,the spectroscopy constants(Be,αe,ωe,and ωeχe) are calculated according to the M-S function.which are in good agreement with the experimental data.

Key concepts: Excited state, Potential energy, Atomic physics, Dissociation (chemistry), Chemistry, Bond-dissociation energy, Force constant, Molecule

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