New empirical potential energy function for diatomic molecules

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• 作者：Noorizadeh ; S. ; Pourshams ; G.R.
• 关键词：Potential function ; Diatomic molecules ; Spectroscopic constants
• 刊名：Journal of Molecular Structure: THEOCHEM
• 出版年：2004
• 出版时间：June, 2004
• 年：2004
• 卷：678
• 期：1-3
• 页码：207-210
• 全文大小：80.3 K

文摘

A new empirical potential energy function for diatomic molecules, which has the simple form of V(r)=(ar^b+m)/(1−e^nr) is introduced, where a,b,m and n are variational parameters of the function. To obtain the parameters of this function, it was fitted to the points, which were obtained previously from the RKR calculations for a wide range of diatomic molecules in both their ground and excited states. The reliability of the proposed function was checked by calculation of some spectroscopic constants such as bond length (R_e), dissociation energy (D_e), force constant (K_e), rotational constant (B_e), vibrational frequency (ω_e), anharmonicity constant (ω_ex_e) and vibration–rotation coupling constant (α_e) for these molecules. For ω_ex_e and α_e the results were compared with those of the Morse, Rosen–Morse, Rydberg, Pöschl–Teller, Linnett, Frost–Muslin, Varshni, Lippincott and Rafi functions. Our results are consistent with or have less error than those of the above-mentioned functions.